data_citalopram_DFT _cell_formula_units_Z 8 #Added by publCIF _cell_volume 3878.03 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 405.31 #Added by publCIF _chemical_formula_iupac C20H22BrFN2O #Added by publCIF _audit_update_record ; 2015-08-30 # Formatted by publCIF ; _publcif_datablock.id '{626dd1c5-491a-41c9-8ee3-6695f32cef47}' # publcif _publ_body_element loop start loop_ _publ_body_element _publ_body_title _publ_body_contents section ; Introduction ; ; ; section ; Experimental ; ; ; subsection ; Synthesis and crystallization ; ; ; subsection ; Refinement ; ; Crystal data, data collection and structure refinement details are summarized in Table 1. ; section ; Results and discussion ; ; ; # publcif _publ_body_element loop end _audit_creation_date 2015-06-13 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 10.7663 _cell_length_b 33.0703 _cell_length_c 10.8932 _cell_angle_alpha 90.0000 _cell_angle_beta 90.8535 _cell_angle_gamma 90.0000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C 0.62703 0.90795 0.62128 0.05770 Uiso 1.00 C2 C 0.43044 0.96170 0.60875 0.05770 Uiso 1.00 C3 C 0.56060 0.91280 0.51133 0.05770 Uiso 1.00 C4 C 0.59762 0.93023 0.72526 0.05770 Uiso 1.00 C5 C 0.49898 0.95752 0.71901 0.05770 Uiso 1.00 C6 C 0.46063 0.93923 0.50341 0.05770 Uiso 1.00 C7 C 0.32829 0.98941 0.60240 0.05840 Uiso 1.00 N8 N 0.24471 1.01168 0.59606 0.05840 Uiso 1.00 C9 C 0.61659 0.88590 0.41544 0.05840 Uiso 1.00 O10 O 0.72887 0.87082 0.47225 0.05770 Uiso 1.00 C11 C 0.72456 0.87510 0.60448 0.05770 Uiso 1.00 C12 C 0.85340 0.88797 0.65031 0.05770 Uiso 1.00 C13 C 0.91063 0.87068 0.75389 0.05840 Uiso 1.00 C14 C 0.91544 0.91900 0.58810 0.05840 Uiso 1.00 C15 C 1.03195 0.93247 0.62813 0.05770 Uiso 1.00 C16 C 1.02733 0.88370 0.79553 0.05770 Uiso 1.00 C17 C 0.67762 0.83540 0.66219 0.05770 Uiso 1.00 C18 C 0.75008 0.79717 0.62666 0.05770 Uiso 1.00 C19 C 0.73997 0.76549 0.72796 0.05770 Uiso 1.00 N20 N 0.77531 0.72376 0.68434 0.05770 Uiso 1.00 C21 C 0.67093 0.70361 0.61598 0.05770 Uiso 1.00 C22 C 0.81980 0.69772 0.78796 0.05770 Uiso 1.00 F23 F 1.19991 0.92725 0.77213 0.05840 Uiso 1.00 C24 C 1.08493 0.91436 0.73149 0.05840 Uiso 1.00 C25 C 0.04844 0.58501 0.69059 0.05840 Uiso 1.00 C26 C -0.14907 0.54504 0.58008 0.05840 Uiso 1.00 C27 C 0.02988 0.54399 0.71304 0.05770 Uiso 1.00 C28 C -0.03065 0.60668 0.61244 0.05840 Uiso 1.00 C29 C -0.13067 0.58650 0.55777 0.05840 Uiso 1.00 C30 C -0.06814 0.52327 0.65790 0.05770 Uiso 1.00 C31 C -0.25228 0.52510 0.52215 0.05840 Uiso 1.00 N32 N -0.33727 0.51008 0.47294 0.05840 Uiso 1.00 C33 C 0.12772 0.52927 0.80191 0.05770 Uiso 1.00 O34 O 0.19580 0.56492 0.83701 0.05840 Uiso 1.00 C35 C 0.16013 0.59992 0.76469 0.05840 Uiso 1.00 C36 C 0.26707 0.61160 0.67992 0.05770 Uiso 1.00 C37 C 0.45534 0.62954 0.51831 0.05840 Uiso 1.00 C38 C 0.35441 0.58220 0.64764 0.05770 Uiso 1.00 C39 C 0.27610 0.65022 0.62770 0.05840 Uiso 1.00 C40 C 0.37113 0.65974 0.54660 0.05840 Uiso 1.00 C41 C 0.44936 0.59078 0.56600 0.05840 Uiso 1.00 C42 C 0.12067 0.63383 0.85339 0.05770 Uiso 1.00 C43 C 0.22127 0.64632 0.94691 0.05840 Uiso 1.00 C44 C 0.16938 0.67792 1.03496 0.05840 Uiso 1.00 N45 N 0.26700 0.69664 1.11805 0.05840 Uiso 1.00 C46 C 0.21389 0.73055 1.19204 0.05770 Uiso 1.00 C47 C 0.33152 0.66695 1.20019 0.05770 Uiso 1.00 F48 F 0.55034 0.63851 0.43849 0.05770 Uiso 1.00 Br49 Br 0.99173 0.71479 0.47888 0.06550 Uiso 1.00 Br50 Br 0.46457 0.77103 0.41489 0.06550 Uiso 1.00 H51 H 0.64999 0.92686 0.81031 0.07430 Uiso 1.00 H52 H 0.47499 0.97521 0.79907 0.07430 Uiso 1.00 H53 H 0.40527 0.94260 0.42006 0.07500 Uiso 1.00 H54 H 0.55489 0.86067 0.38981 0.07500 Uiso 1.00 H55 H 0.86744 0.84645 0.80475 0.07500 Uiso 1.00 H56 H 0.87173 0.93290 0.50820 0.07430 Uiso 1.00 H57 H 1.08167 0.95621 0.58106 0.07430 Uiso 1.00 H58 H 1.07126 0.87002 0.87547 0.07430 Uiso 1.00 H59 H 0.58138 0.83118 0.63172 0.07500 Uiso 1.00 H60 H 0.67456 0.83927 0.76193 0.07500 Uiso 1.00 H61 H 0.84808 0.80380 0.61058 0.07430 Uiso 1.00 H62 H 0.71035 0.78566 0.54073 0.07430 Uiso 1.00 H63 H 0.64568 0.76288 0.76313 0.07430 Uiso 1.00 H64 H 0.80250 0.77286 0.80479 0.07430 Uiso 1.00 H65 H 0.70572 0.67564 0.57642 0.07430 Uiso 1.00 H66 H 0.63575 0.72343 0.54343 0.07430 Uiso 1.00 H67 H 0.59692 0.69754 0.68083 0.07430 Uiso 1.00 H68 H 0.89627 0.71307 0.83541 0.07430 Uiso 1.00 H69 H 0.85013 0.66883 0.75086 0.07200 Uiso 1.00 H70 H 0.74355 0.69274 0.85059 0.07500 Uiso 1.00 H71 H 0.84878 0.72607 0.62257 0.07500 Uiso 1.00 H72 H -0.01544 0.63849 0.59210 0.07500 Uiso 1.00 H73 H -0.19418 0.60254 0.49685 0.04300 Uiso 1.00 H74 H -0.08458 0.49148 0.67485 0.07500 Uiso 1.00 H75 H 0.19048 0.50711 0.76037 0.07500 Uiso 1.00 H76 H 0.08879 0.51544 0.88417 0.07430 Uiso 1.00 H77 H 0.34811 0.55194 0.68468 0.07500 Uiso 1.00 H78 H 0.20865 0.67352 0.64798 0.07500 Uiso 1.00 H79 H 0.38017 0.68979 0.50737 0.07430 Uiso 1.00 H80 H 0.51512 0.56767 0.53945 0.07500 Uiso 1.00 H81 H 0.03839 0.62302 0.90136 0.07500 Uiso 1.00 H82 H 0.09104 0.66013 0.79924 0.07430 Uiso 1.00 H83 H 0.30135 0.65908 0.89967 0.07500 Uiso 1.00 H84 H 0.25203 0.61936 0.99683 0.07430 Uiso 1.00 H85 H 0.09855 0.66510 1.09443 0.07500 Uiso 1.00 H86 H 0.12796 0.70328 0.98456 0.07500 Uiso 1.00 H87 H 0.14810 0.71812 1.25756 0.07500 Uiso 1.00 H88 H 0.16592 0.75130 1.12951 0.07430 Uiso 1.00 H89 H 0.28975 0.74550 1.24196 0.07500 Uiso 1.00 H90 H 0.37705 0.64392 1.14548 0.07500 Uiso 1.00 H91 H 0.26331 0.65294 1.25958 0.07500 Uiso 1.00 H92 H 0.39996 0.68328 1.25573 0.07430 Uiso 1.00 H93 H 0.33382 0.70902 1.05943 0.07500 Uiso 1.00 H94 H 0.64183 0.90242 0.33231 0.07500 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type C1 C3 1.395 . S C1 C4 1.392 . S C1 C11 1.524 . S C2 C5 1.407 . S C2 C6 1.409 . S C2 C7 1.432 . S C3 C6 1.388 . S C3 C9 1.505 . S C4 C5 1.395 . S C4 H51 1.083 . S C5 H52 1.085 . S C6 H53 1.084 . S C7 N8 1.164 . S C9 O10 1.439 . S C9 H54 1.100 . S C9 H94 1.095 . S O10 C11 1.449 . S C11 C12 1.528 . S C11 C17 1.544 . S C12 C13 1.400 . S C12 C14 1.404 . S C13 C16 1.397 . S C13 H55 1.083 . S C14 C15 1.395 . S C14 H56 1.085 . S C15 C24 1.390 . S C15 H57 1.083 . S C16 C24 1.383 . S C16 H58 1.084 . S C17 C18 1.538 . S C17 H59 1.092 . S C17 H60 1.095 . S C18 C19 1.527 . S C18 H61 1.094 . S C18 H62 1.092 . S C19 N20 1.510 . S C19 H63 1.094 . S C19 H64 1.094 . S N20 C21 1.495 . S N20 C22 1.493 . S N20 H71 1.049 2_655 S C21 H65 1.089 . S C21 H66 1.090 . S C21 H67 1.091 . S C22 H68 1.091 . S C22 H69 1.089 . S C22 H70 1.088 . S F23 C24 1.376 . S C25 C27 1.393 . S C25 C28 1.393 . S C25 C35 1.520 . S C26 C29 1.407 . S C26 C30 1.405 . S C26 C31 1.431 . S C27 C30 1.387 . S C27 C33 1.501 . S C28 C29 1.393 . S C28 H72 1.088 . S C29 H73 1.084 . S C30 H74 1.082 . S C31 N32 1.165 . S C33 O34 1.437 . S C33 H75 1.099 . S C33 H76 1.095 . S O34 C35 1.449 . S C35 C36 1.536 . S C35 C42 1.544 . S C36 C38 1.401 . S C36 C39 1.402 . S C37 C40 1.387 . S C37 C41 1.385 . S C37 F48 1.384 . S C38 C41 1.394 . S C38 H77 1.082 . S C39 C40 1.398 . S C39 H78 1.084 . S C40 H79 1.087 . S C41 H80 1.084 . S C42 C43 1.533 . S C42 H81 1.095 . S C42 H82 1.096 . S C43 C44 1.530 . S C43 H83 1.095 . S C43 H84 1.093 . S C44 N45 1.510 . S C44 H85 1.093 . S C44 H86 1.094 . S N45 C46 1.499 . S N45 C47 1.493 . S N45 H93 1.052 2_656 S C46 H87 1.093 . S C46 H88 1.091 . S C46 H89 1.093 . S C47 H90 1.088 . S C47 H91 1.089 . S C47 H92 1.090 . S H71 N20 1.049 2_645 S H93 N45 1.052 2_646 S _publcif_info_exptl_table_max_cols 4 _publcif_info_exptl_table_use_headnotes n loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item "{626dd1c5-491a-41c9-8ee3-6695f32cef47}" "_publcif_info_datablock.publ_exptl" loop_ _publcif_info_cif.paper_type CB loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure '{626dd1c5-491a-41c9-8ee3-6695f32cef47}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?