data_raltegravir_DFT _cell_formula_units_Z 4 #Added by publCIF _cell_volume 2045.72 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 482.51 #Added by publCIF _chemical_formula_iupac 'C20 H20 F K N6 O5' #Added by publCIF _audit_update_record ; 2014-12-31 # Formatted by publCIF ; _publcif_datablock.id '{d8452ab7-24ae-4c1f-be0e-84bbf0e35af7}' # 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 2013-09-26 _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 15.61059 _cell_length_b 8.14819 _cell_length_c 16.12597 _cell_angle_alpha 90.0000 _cell_angle_beta 94.1844 _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 0.01882 0.26082 0.52299 0.0705 Uiso 1.00 C2 C 0.08850 0.20792 0.48186 0.0705 Uiso 1.00 C3 C 0.16821 0.28114 0.50258 0.0705 Uiso 1.00 C4 C 0.17783 0.40332 0.56331 0.0705 Uiso 1.00 C5 C 0.10526 0.45240 0.60344 0.0705 Uiso 1.00 C6 C 0.02510 0.38167 0.58370 0.0705 Uiso 1.00 H7 H 0.08030 0.11186 0.43558 0.0826 Uiso 1.00 H8 H 0.22347 0.23880 0.47184 0.0826 Uiso 1.00 H9 H 0.11189 0.54463 0.65194 0.0826 Uiso 1.00 H10 H -0.03152 0.42262 0.61282 0.0826 Uiso 1.00 F11 F -0.06252 0.19124 0.50190 0.0705 Uiso 1.00 C12 C 0.26306 0.48622 0.58789 0.0178 Uiso 1.00 N13 N 0.33588 0.41715 0.54941 0.0178 Uiso 1.00 C14 C 0.41159 0.38835 0.59360 0.0178 Uiso 1.00 O15 O 0.42551 0.43237 0.66764 0.0178 Uiso 1.00 C16 C 0.47666 0.29531 0.54972 0.0149 Uiso 1.00 N17 N 0.54945 0.25937 0.59885 0.0149 Uiso 1.00 C18 C 0.61295 0.18074 0.57055 0.0149 Uiso 1.00 N19 N 0.61035 0.12968 0.48758 0.0149 Uiso 1.00 C20 C 0.53828 0.15699 0.43322 0.0149 Uiso 1.00 C21 C 0.46463 0.24518 0.46648 0.0149 Uiso 1.00 O22 O 0.53683 0.10945 0.35985 0.0149 Uiso 1.00 O23 O 0.39715 0.26838 0.41689 0.0149 Uiso 1.00 C24 C 0.67960 0.04063 0.44984 0.0149 Uiso 1.00 C25 C 0.69469 0.16505 0.62983 0.0308 Uiso 1.00 C26 C 0.67572 0.22200 0.71752 0.0308 Uiso 1.00 C27 C 0.76466 0.27719 0.59714 0.0308 Uiso 1.00 N28 N 0.72175 -0.01033 0.63841 0.0308 Uiso 1.00 C29 C 0.79610 -0.05514 0.67991 0.0308 Uiso 1.00 O30 O 0.85931 0.03362 0.69670 0.0308 Uiso 1.00 C31 C 0.79934 -0.22783 0.71218 0.0579 Uiso 1.00 N32 N 0.73870 -0.31280 0.74278 0.0579 Uiso 1.00 N33 N 0.77791 -0.45021 0.77976 0.0579 Uiso 1.00 C34 C 0.85938 -0.43922 0.76861 0.0579 Uiso 1.00 O35 O 0.87741 -0.30038 0.72619 0.0579 Uiso 1.00 C36 C 0.92908 -0.55591 0.79504 0.0579 Uiso 1.00 H37 H 0.25689 0.61793 0.57446 0.0232 Uiso 1.00 H38 H 0.27769 0.47570 0.65489 0.0232 Uiso 1.00 H39 H 0.33399 0.38005 0.48866 0.0232 Uiso 1.00 H40 H 0.65487 -0.07722 0.42702 0.0194 Uiso 1.00 H41 H 0.70068 0.10799 0.39661 0.0194 Uiso 1.00 H42 H 0.73275 0.01955 0.49540 0.0194 Uiso 1.00 H43 H 0.64778 0.34401 0.71636 0.0400 Uiso 1.00 H44 H 0.63267 0.13666 0.74580 0.0400 Uiso 1.00 H45 H 0.73639 0.22611 0.75552 0.0400 Uiso 1.00 H46 H 0.73594 0.39749 0.58403 0.0400 Uiso 1.00 H47 H 0.81789 0.29094 0.64389 0.0400 Uiso 1.00 H48 H 0.79071 0.23043 0.54097 0.0400 Uiso 1.00 H49 H 0.67443 -0.09837 0.62745 0.0753 Uiso 1.00 H50 H 0.99397 -0.49721 0.78573 0.0753 Uiso 1.00 H51 H 0.92165 -0.67259 0.75616 0.0753 Uiso 1.00 H52 H 0.92517 -0.58759 0.86351 0.0753 Uiso 1.00 K53 K 0.45225 0.15086 0.76067 0.0411 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 1.384 . S C1 C6 1.387 . S C1 F11 1.409 . S C2 C3 1.398 . S C2 H7 1.083 . S C3 C4 1.397 . S C3 H8 1.082 . S C4 C5 1.403 . S C4 C12 1.519 . S C5 C6 1.393 . S C5 H9 1.084 . S C6 H10 1.083 . S C12 N13 1.448 . S C12 H37 1.098 . S C12 H38 1.091 . S N13 C14 1.355 . S N13 H39 1.024 . S C14 O15 1.251 . S C14 C16 1.487 . S C16 N17 1.369 . S C16 C21 1.403 . S N17 C18 1.291 . S C18 N19 1.399 . S C18 C25 1.543 . S N19 C20 1.393 . S N19 C24 1.470 . S C20 C21 1.489 . S C20 O22 1.244 . S C21 O23 1.289 . S C24 H40 1.089 . S C24 H41 1.090 . S C24 H42 1.081 . S C25 C26 1.537 . S C25 C27 1.546 . S C25 N28 1.494 . S C26 H43 1.085 . S C26 H44 1.090 . S C26 H45 1.090 . S C27 H46 1.092 . S C27 H47 1.086 . S C27 H48 1.088 . S N28 C29 1.347 . S N28 H49 1.036 . S C29 O30 1.237 . S C29 C31 1.500 . S C31 N32 1.299 . S C31 O35 1.358 . S N32 N33 1.389 . S N33 C34 1.300 . S C34 O35 1.362 . S C34 C36 1.484 . S C34 H51 1.148 . S C36 H50 1.093 . S C36 H52 1.095 . 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 "{d8452ab7-24ae-4c1f-be0e-84bbf0e35af7}" "_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 '{d8452ab7-24ae-4c1f-be0e-84bbf0e35af7}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?