data_nilotinib_3_DFT _cell_formula_units_Z 1 #Added by publCIF _cell_volume 607.62 #Added by publCIF _cell_measurement_temperature 295 #Added by publCIF _chemical_formula_weight 529.53 #Added by publCIF _chemical_formula_iupac 'C28 H22 F3 N7 O' #Added by publCIF _audit_update_record ; 2015-04-30 # Formatted by publCIF ; _publcif_datablock.id '{bd98cf5a-8af4-4d1e-82c5-d3554ca046c6}' # 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 2015-04-28 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 4.5181 _cell_length_b 10.6380 _cell_length_c 13.7038 _cell_angle_alpha 68.8607 _cell_angle_beta 82.1486 _cell_angle_gamma 84.1978 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 0.82238 0.69992 0.73339 0.04320 Uiso 1.00 C2 C 1.02863 0.58997 0.76802 0.04320 Uiso 1.00 C3 C 1.09515 0.54287 0.87240 0.04320 Uiso 1.00 C4 C 0.96311 0.60644 0.94189 0.04320 Uiso 1.00 C5 C 0.75968 0.71567 0.90594 0.04320 Uiso 1.00 C6 C 0.68634 0.76336 0.80304 0.04320 Uiso 1.00 N7 N 1.29139 0.42768 0.90971 0.03610 Uiso 1.00 C8 C 1.49915 0.36991 0.85098 0.03610 Uiso 1.00 C9 C 1.62179 0.25608 0.92209 0.03610 Uiso 1.00 N10 N 1.49311 0.24235 1.02296 0.03610 Uiso 1.00 C11 C 1.29837 0.34522 1.01288 0.03610 Uiso 1.00 C12 C 1.85811 0.15623 0.90290 0.03610 Uiso 1.00 C13 C 0.60535 0.77745 0.98330 0.06940 Uiso 1.00 F14 F 0.42265 0.68949 1.06094 0.06940 Uiso 1.00 F15 F 0.80224 0.81219 1.03523 0.06940 Uiso 1.00 F16 F 0.43195 0.89022 0.93780 0.06940 Uiso 1.00 N17 N 0.73857 0.75010 0.63056 0.05460 Uiso 1.00 C18 C 0.72435 0.67401 0.56854 0.05460 Uiso 1.00 O19 O 0.79274 0.55149 0.59831 0.02240 Uiso 1.00 C20 C 0.61348 0.74752 0.46406 0.02240 Uiso 1.00 C21 C 0.47525 0.67377 0.41860 0.02240 Uiso 1.00 C22 C 0.36539 0.74112 0.32204 0.02240 Uiso 1.00 C23 C 0.39061 0.87972 0.26844 0.02240 Uiso 1.00 C24 C 0.54307 0.95316 0.31268 0.02240 Uiso 1.00 C25 C 0.65097 0.88539 0.41074 0.02240 Uiso 1.00 C26 C 0.25057 0.94731 0.16751 0.02240 Uiso 1.00 N27 N 0.57359 1.09180 0.25676 0.02240 Uiso 1.00 C28 C 0.67273 1.18911 0.28702 0.03990 Uiso 1.00 N29 N 0.81709 1.15351 0.37301 0.03990 Uiso 1.00 C30 C 0.90069 1.25203 0.40126 0.03990 Uiso 1.00 C31 C 0.84221 1.38788 0.34215 0.03990 Uiso 1.00 C32 C 0.69698 1.41392 0.25280 0.03990 Uiso 1.00 N33 N 0.61131 1.31776 0.22367 0.03990 Uiso 1.00 C34 C 1.06247 1.20771 0.49635 0.04160 Uiso 1.00 C35 C 1.19253 1.07599 0.53342 0.04160 Uiso 1.00 N36 N 1.34814 1.02776 0.61691 0.04160 Uiso 1.00 C37 C 1.37802 1.11100 0.66845 0.04160 Uiso 1.00 C38 C 1.25628 1.24328 0.63865 0.04160 Uiso 1.00 C39 C 1.09595 1.29276 0.55137 0.04160 Uiso 1.00 H40 H 1.23756 0.53914 0.71470 0.05620 Uiso 1.00 H41 H 1.02006 0.57322 1.02171 0.05620 Uiso 1.00 H42 H 0.51997 0.84530 0.77701 0.05620 Uiso 1.00 H43 H 1.55634 0.41872 0.76743 0.04700 Uiso 1.00 H44 H 1.15297 0.36213 1.07671 0.04700 Uiso 1.00 H45 H 1.87074 0.15724 0.82247 0.04700 Uiso 1.00 H46 H 1.80826 0.05488 0.95678 0.04700 Uiso 1.00 H47 H 2.07973 0.17611 0.91585 0.04700 Uiso 1.00 H48 H 0.62063 0.84104 0.61181 0.07100 Uiso 1.00 H49 H 0.45128 0.56653 0.45976 0.07100 Uiso 1.00 H50 H 0.25054 0.68574 0.28705 0.02900 Uiso 1.00 H51 H 0.76771 0.94211 0.44312 0.02900 Uiso 1.00 H52 H 0.10965 0.87854 0.15465 0.02900 Uiso 1.00 H53 H 0.41803 0.98121 0.09950 0.02900 Uiso 1.00 H54 H 0.11069 1.03683 0.16893 0.02900 Uiso 1.00 H55 H 0.51375 1.13044 0.18163 0.02900 Uiso 1.00 H56 H 0.90710 1.46953 0.36267 0.05190 Uiso 1.00 H57 H 0.64643 1.51720 0.20228 0.05190 Uiso 1.00 H58 H 1.17565 1.00834 0.49161 0.05190 Uiso 1.00 H59 H 1.28382 1.30555 0.68387 0.05400 Uiso 1.00 H60 H 1.50168 1.06994 0.73692 0.05400 Uiso 1.00 H61 H 0.99420 1.39456 0.52956 0.05400 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 1.401 . S C1 C6 1.402 . S C1 N17 1.406 . S C2 C3 1.399 . S C2 H40 1.308 . S C3 C4 1.396 . S C3 N7 1.415 . S C4 C5 1.390 . S C4 H41 1.080 . S C5 C6 1.390 . S C5 C13 1.500 . S C6 H42 1.081 . S N7 C8 1.393 . S N7 C11 1.372 . S C8 C9 1.373 . S C8 H43 1.079 . S C9 N10 1.386 . S C9 C12 1.494 . S N10 C11 1.312 . S C11 H44 1.078 . S C12 H45 1.092 . S C12 H46 1.090 . S C12 H47 1.094 . S C13 F14 1.374 . S C13 F15 1.365 . S C13 F16 1.359 . S N17 C18 1.380 . S N17 H48 1.020 . S C18 O19 1.237 . S C18 C20 1.491 . S C20 C21 1.397 . S C20 C25 1.399 . S C21 C22 1.391 . S C21 H49 1.084 . S C22 C23 1.399 . S C22 H50 1.086 . S C23 C24 1.420 . S C23 C26 1.503 . S C24 C25 1.404 . S C24 N27 1.407 . S C25 H51 1.077 . S C26 H52 1.091 . S C26 H53 1.091 . S C26 H54 1.093 . S N27 C28 1.378 . S N27 H55 1.025 . S C28 N29 1.340 . S C28 N33 1.355 . S N29 C30 1.343 . S C30 C31 1.397 . S C30 C34 1.484 . S C31 C32 1.395 . S C31 H56 1.082 . S C32 N33 1.331 . S C32 H57 1.087 . S C34 C35 1.403 . S C34 C39 1.400 . S C35 N36 1.338 . S C35 H58 1.083 . S N36 C37 1.343 . S C37 C38 1.393 . S C37 H60 1.087 . S C38 C39 1.392 . S C38 H59 1.083 . S C39 H61 1.085 . 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 "{bd98cf5a-8af4-4d1e-82c5-d3554ca046c6}" "_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 '{bd98cf5a-8af4-4d1e-82c5-d3554ca046c6}' y y y loop_ _publcif_info_exptl_table_extra_item ? loop_ _publcif_info_exptl_table_header_item ?