data_salmeterol_e_DFT _cell_formula_units_Z 2 #Added by publCIF _cell_volume 1628.37 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 599.77 #Added by publCIF _chemical_formula_iupac (C25H37NO4)(C11H8O3) #Added by publCIF _audit_update_record ; 2015-08-23 # Formatted by publCIF ; _publcif_datablock.id '{fba9fa07-5fdf-4792-87b1-d992e0022d3d}' # 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 2015-08-22 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.1733 _cell_length_b 9.4839 _cell_length_c 21.3679 _cell_angle_alpha 82.2613 _cell_angle_beta 85.2507 _cell_angle_gamma 62.1542 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 -0.56866 0.66634 0.62987 0.08260 Uiso 1.00 C2 C -0.66891 0.83327 0.62043 0.08260 Uiso 1.00 C3 C -0.64845 0.91946 0.56458 0.08260 Uiso 1.00 C4 C -0.52883 0.84050 0.51995 0.08260 Uiso 1.00 C5 C -0.42292 0.67574 0.52947 0.08260 Uiso 1.00 C6 C -0.44578 0.59115 0.58479 0.08260 Uiso 1.00 C7 C -0.59884 0.56631 0.68492 0.08260 Uiso 1.00 O8 O -0.69028 0.49471 0.66273 0.08260 Uiso 1.00 O9 O -0.78551 0.90652 0.66471 0.08260 Uiso 1.00 C10 C -0.29065 0.60346 0.47939 0.03100 Uiso 1.00 O11 O -0.17648 0.66785 0.47751 0.03100 Uiso 1.00 C12 C -0.19865 0.42015 0.48952 0.03100 Uiso 1.00 N13 N -0.08564 0.36002 0.43442 0.03100 Uiso 1.00 C14 C 0.01272 0.18182 0.43721 0.03100 Uiso 1.00 C15 C 0.12672 0.13745 0.37920 0.03100 Uiso 1.00 C16 C 0.21707 -0.04334 0.37424 0.03100 Uiso 1.00 C17 C 0.33176 -0.08602 0.31571 0.03100 Uiso 1.00 C18 C 0.47192 -0.04048 0.31424 0.03100 Uiso 1.00 C19 C 0.57744 -0.07681 0.25419 0.03100 Uiso 1.00 O20 O 0.65992 -0.24567 0.25017 0.03100 Uiso 1.00 C21 C 0.74172 -0.28665 0.19071 0.03100 Uiso 1.00 C22 C 0.83902 -0.46768 0.19312 0.03100 Uiso 1.00 C23 C 0.93233 -0.52335 0.13135 0.03100 Uiso 1.00 C24 C 1.03217 -0.70712 0.13724 0.03100 Uiso 1.00 C25 C 1.10396 -0.77008 0.07481 0.19890 Uiso 1.00 C26 C 1.01486 -0.80984 0.03651 0.19890 Uiso 1.00 C27 C 1.07952 -0.86784 -0.02146 0.19890 Uiso 1.00 C28 C 1.23525 -0.88680 -0.04193 0.19890 Uiso 1.00 C29 C 1.32280 -0.84197 -0.00532 0.19890 Uiso 1.00 C30 C 1.25803 -0.78488 0.05274 0.19890 Uiso 1.00 C31 C 0.21782 0.53757 0.24365 0.06560 Uiso 1.00 C32 C 0.09975 0.67465 0.27049 0.06560 Uiso 1.00 C33 C 0.05897 0.82818 0.23712 0.06560 Uiso 1.00 C34 C 0.13415 0.84552 0.18043 0.06560 Uiso 1.00 C35 C 0.34521 0.72134 0.09653 0.06560 Uiso 1.00 C36 C 0.46801 0.58627 0.07266 0.06560 Uiso 1.00 C37 C 0.50958 0.43196 0.10447 0.06560 Uiso 1.00 C38 C 0.42737 0.41538 0.15976 0.06560 Uiso 1.00 C39 C 0.30127 0.55257 0.18532 0.06560 Uiso 1.00 C40 C 0.25901 0.70857 0.15361 0.06560 Uiso 1.00 C41 C 0.02270 0.65531 0.33333 0.06560 Uiso 1.00 O42 O -0.08008 0.77586 0.36060 0.06560 Uiso 1.00 O43 O 0.06764 0.51173 0.35891 0.06560 Uiso 1.00 O44 O 0.25900 0.38882 0.27112 0.06560 Uiso 1.00 H45 H -0.72494 1.04806 0.55659 0.10740 Uiso 1.00 H46 H -0.51531 0.90867 0.47699 0.10740 Uiso 1.00 H47 H -0.36794 0.46282 0.59439 0.10740 Uiso 1.00 H48 H -0.66776 0.64064 0.72254 0.10740 Uiso 1.00 H49 H -0.48180 0.47131 0.70378 0.10740 Uiso 1.00 H50 H -0.68488 0.40566 0.69362 0.10740 Uiso 1.00 H51 H -0.83701 1.02540 0.65496 0.10740 Uiso 1.00 H52 H -0.35052 0.63685 0.43355 0.04030 Uiso 1.00 H53 H -0.14791 0.69483 0.43359 0.04030 Uiso 1.00 H54 H -0.28472 0.36966 0.49248 0.04030 Uiso 1.00 H55 H -0.12470 0.37852 0.53183 0.04030 Uiso 1.00 H56 H -0.00719 0.41168 0.42842 0.04030 Uiso 1.00 H57 H -0.07491 0.13334 0.43966 0.04030 Uiso 1.00 H58 H 0.08210 0.14047 0.48071 0.04030 Uiso 1.00 H59 H 0.21553 0.18331 0.38120 0.04030 Uiso 1.00 H60 H 0.05432 0.19839 0.33661 0.04030 Uiso 1.00 H61 H 0.12611 -0.08693 0.37219 0.04030 Uiso 1.00 H62 H 0.28822 -0.10602 0.41701 0.04030 Uiso 1.00 H63 H 0.25822 -0.02719 0.27321 0.04030 Uiso 1.00 H64 H 0.38454 -0.21494 0.31277 0.04030 Uiso 1.00 H65 H 0.55194 -0.10296 0.35484 0.04030 Uiso 1.00 H66 H 0.42329 0.08810 0.31709 0.04030 Uiso 1.00 H67 H 0.66907 -0.03274 0.25347 0.04030 Uiso 1.00 H68 H 0.49935 -0.01654 0.21260 0.04030 Uiso 1.00 H69 H 0.82408 -0.23131 0.18030 0.04030 Uiso 1.00 H70 H 0.64925 -0.23891 0.15362 0.04030 Uiso 1.00 H71 H 0.75355 -0.51908 0.20331 0.04030 Uiso 1.00 H72 H 0.92522 -0.51313 0.23218 0.04030 Uiso 1.00 H73 H 1.01528 -0.46984 0.11824 0.04030 Uiso 1.00 H74 H 0.84524 -0.48286 0.09279 0.04030 Uiso 1.00 H75 H 0.95084 -0.75846 0.15711 0.04030 Uiso 1.00 H76 H 1.13020 -0.74531 0.17132 0.04030 Uiso 1.00 H77 H 0.89398 -0.79652 0.05262 0.25850 Uiso 1.00 H78 H 1.00893 -0.89866 -0.05024 0.25850 Uiso 1.00 H79 H 1.28772 -0.93523 -0.08626 0.25850 Uiso 1.00 H80 H 1.44261 -0.85401 -0.02167 0.25850 Uiso 1.00 H81 H 1.32700 -0.75108 0.08129 0.25850 Uiso 1.00 H82 H -0.03298 0.93379 0.25759 0.08520 Uiso 1.00 H83 H 0.10209 0.96360 0.15586 0.08520 Uiso 1.00 H84 H 0.31264 0.83994 0.07206 0.08520 Uiso 1.00 H85 H 0.53406 0.59750 0.02930 0.08520 Uiso 1.00 H86 H 0.60624 0.32664 0.08504 0.08520 Uiso 1.00 H87 H 0.45843 0.29816 0.18500 0.08520 Uiso 1.00 H88 H 0.19113 0.40729 0.31214 0.08520 Uiso 1.00 H89 H -0.15652 0.40378 0.39373 0.04030 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 C2 1.406 . S C1 C6 1.400 . S C1 C7 1.500 . S C2 C3 1.404 . S C2 O9 1.355 . S C3 C4 1.388 . S C3 H45 1.083 . S C4 C5 1.399 . S C4 H46 1.083 . S C5 C6 1.395 . S C5 C10 1.514 . S C6 H47 1.086 . S C7 O8 1.440 . S C7 H48 1.093 . S C7 H49 1.094 . S O8 H50 0.984 . S O9 H51 0.997 . S C10 O11 1.434 . S C10 C12 1.530 . S C10 H52 1.098 . S O11 H53 0.986 . S C12 N13 1.487 . S C12 H54 1.092 . S C12 H55 1.090 . S N13 C14 1.494 . S N13 H56 1.035 . S N13 H89 1.047 . S C14 C15 1.524 . S C14 H57 1.092 . S C14 H58 1.091 . S C15 C16 1.531 . S C15 H59 1.094 . S C15 H60 1.097 . S C16 C17 1.535 . S C16 H61 1.096 . S C16 H62 1.097 . S C17 C18 1.533 . S C17 H63 1.097 . S C17 H64 1.094 . S C18 C19 1.518 . S C18 H65 1.097 . S C18 H66 1.094 . S C19 O20 1.428 . S C19 H67 1.098 . S C19 H68 1.103 . S O20 C21 1.425 . S C21 C22 1.516 . S C21 H69 1.099 . S C21 H70 1.099 . S C22 C23 1.527 . S C22 H71 1.095 . S C22 H72 1.096 . S C23 C24 1.537 . S C23 H73 1.096 . S C23 H74 1.096 . S C24 C25 1.507 . S C24 H75 1.098 . S C24 H76 1.097 . S C25 C26 1.401 . S C25 C30 1.401 . S C26 C27 1.395 . S C26 H77 1.087 . S C27 C28 1.394 . S C27 H78 1.084 . S C28 C29 1.397 . S C28 H79 1.084 . S C29 C30 1.394 . S C29 H80 1.083 . S C30 H81 1.087 . S C31 C32 1.405 . S C31 C39 1.434 . S C31 O44 1.339 . S C32 C33 1.423 . S C32 C41 1.494 . S C33 C34 1.373 . S C33 H82 1.083 . S C34 C40 1.424 . S C34 H83 1.084 . S C35 C36 1.379 . S C35 C40 1.420 . S C35 H84 1.087 . S C36 C37 1.415 . S C36 H85 1.085 . S C37 C38 1.379 . S C37 H86 1.086 . S C38 C39 1.418 . S C38 H87 1.084 . S C39 C40 1.427 . S C41 O42 1.272 . S C41 O43 1.279 . S O44 H88 1.018 . 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 "{fba9fa07-5fdf-4792-87b1-d992e0022d3d}" "_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 '{fba9fa07-5fdf-4792-87b1-d992e0022d3d}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?