data_tramadol_DFT _cell_formula_units_Z 4 #Added by publCIF _cell_volume 1695.795 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 299.842 #Added by publCIF _chemical_formula_iupac 'C16 H26 N O2 Cl' #Added by publCIF _audit_update_record ; 2015-03-01 # Formatted by publCIF ; _publcif_datablock.id '{055172c4-5d5d-40b3-b320-b397b1e2ed49}' # 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 2014-07-20 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'CC' _symmetry_Int_Tables_number 9 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,z+1/2 x+1/2,y+1/2,z x+1/2,-y+1/2,z+1/2 _cell_length_a 9.6807 _cell_length_b 19.1913 _cell_length_c 9.2859 _cell_angle_alpha 90.0000 _cell_angle_beta 100.5923 _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 0.30335 -0.09799 0.58574 0.04560 Uiso 1.00 C2 C 0.36265 -0.13873 0.70521 0.04560 Uiso 1.00 C3 C 0.50174 -0.12882 0.77670 0.04560 Uiso 1.00 C4 C 0.58620 -0.07869 0.72625 0.04560 Uiso 1.00 C5 C 0.52700 -0.03846 0.60470 0.04560 Uiso 1.00 C6 C 0.38751 -0.04688 0.53567 0.04560 Uiso 1.00 H7 H 0.30072 -0.17873 0.74538 0.05930 Uiso 1.00 H8 H 0.64999 -0.07147 0.77811 0.05930 Uiso 1.00 H9 H 0.59209 0.00022 0.56410 0.05930 Uiso 1.00 H10 H 0.34518 -0.01313 0.44428 0.05930 Uiso 1.00 O11 O 0.54398 -0.17163 0.89411 0.07110 Uiso 1.00 C12 C 0.67812 -0.16014 0.98541 0.07110 Uiso 1.00 O13 O 0.09490 -0.17070 0.57128 0.02930 Uiso 1.00 C14 C 0.14779 -0.10860 0.51678 0.02930 Uiso 1.00 C15 C 0.12603 -0.11871 0.34790 0.02930 Uiso 1.00 C16 C -0.03192 -0.12452 0.28155 0.02930 Uiso 1.00 C17 C -0.11572 -0.06183 0.32140 0.02930 Uiso 1.00 C18 C -0.09455 -0.05189 0.48744 0.02930 Uiso 1.00 C19 C 0.06222 -0.04475 0.55218 0.02930 Uiso 1.00 C20 C 0.20700 -0.18316 0.31130 0.07620 Uiso 1.00 N21 N 0.25431 -0.17973 0.16543 0.07620 Uiso 1.00 C22 C 0.29645 -0.25046 0.12102 0.07620 Uiso 1.00 C23 C 0.36960 -0.12843 0.16419 0.07620 Uiso 1.00 H24 H 0.76397 -0.16115 0.92370 0.09240 Uiso 1.00 H25 H 0.69105 -0.20290 1.06396 0.09240 Uiso 1.00 H26 H 0.68032 -0.10996 1.04212 0.09240 Uiso 1.00 H27 H 0.07983 -0.16233 0.67141 0.09240 Uiso 1.00 H28 H 0.16722 -0.07186 0.30312 0.09240 Uiso 1.00 H29 H -0.04470 -0.13002 0.16246 0.09240 Uiso 1.00 H30 H -0.07111 -0.17232 0.32461 0.09240 Uiso 1.00 H31 H -0.08046 -0.01439 0.27312 0.09240 Uiso 1.00 H32 H -0.22762 -0.06816 0.27473 0.09240 Uiso 1.00 H33 H -0.13780 -0.09657 0.53776 0.09240 Uiso 1.00 H34 H -0.15065 -0.00549 0.51410 0.09240 Uiso 1.00 H35 H 0.07847 -0.03945 0.67147 0.09240 Uiso 1.00 H36 H 0.10285 0.00245 0.50805 0.09240 Uiso 1.00 H37 H 0.30211 -0.19222 0.39276 0.09910 Uiso 1.00 H38 H 0.14088 -0.22927 0.30824 0.09910 Uiso 1.00 H39 H 0.20340 -0.28358 0.10244 0.09910 Uiso 1.00 H40 H 0.37551 -0.27221 0.20834 0.09910 Uiso 1.00 H41 H 0.33848 -0.24571 0.02053 0.09910 Uiso 1.00 H42 H 0.40139 -0.13084 0.05786 0.09910 Uiso 1.00 H43 H 0.45795 -0.14225 0.25035 0.09910 Uiso 1.00 H44 H 0.33336 -0.07615 0.18261 0.09910 Uiso 1.00 H45 H 0.16952 -0.16511 0.08315 0.09910 Uiso 1.00 Cl46 Cl 0.03159 -0.14895 -0.10848 0.07860 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 1.392 . S C1 C6 1.408 . S C1 C14 1.538 . S C2 C3 1.401 1_655 S C2 H7 1.082 . S C3 C2 1.401 1_455 S C3 C4 1.398 . S C3 O11 1.368 . S C4 C5 1.400 . S C4 H8 1.083 . S C5 C6 1.394 1_455 S C5 H9 1.085 . S C6 C5 1.394 1_655 S C6 H10 1.086 1_554 S H10 C6 1.086 1_556 S O11 C12 1.430 . S C12 H24 1.093 . S C12 H25 1.090 . S C12 H26 1.096 . S C14 C15 1.556 1_554 S C14 C19 1.548 . S C14 O13 1.426 . S C15 C14 1.556 1_556 S C15 C16 1.544 . S C15 C20 1.535 . S C15 H28 1.096 . S C16 C17 1.534 . S C16 H29 1.095 . S C16 H30 1.096 . S C17 C18 1.530 . S C17 H31 1.097 . S C17 H32 1.097 . S C18 C19 1.532 1_556 S C18 H33 1.096 1_556 S C18 H34 1.095 1_556 S C19 C18 1.532 1_554 S C19 H35 1.095 . S C19 H36 1.097 . S C20 N21 1.509 . S C20 H37 1.093 . S C20 H38 1.089 . S N21 C22 1.497 3_545 S N21 C23 1.490 . S N21 H45 1.051 . S C22 N21 1.497 3_455 S C22 H39 1.090 . S C22 H40 1.091 . S C22 H41 1.088 . S C23 H42 1.088 . S C23 H43 1.091 . S C23 H44 1.087 . S H27 O13 0.981 . S H33 C18 1.096 1_554 S H34 C18 1.095 1_554 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 "{055172c4-5d5d-40b3-b320-b397b1e2ed49}" "_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 '{055172c4-5d5d-40b3-b320-b397b1e2ed49}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?