#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/8/8101068.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8101068 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 _publ_section_title ; Crystal structure of 6-benzoyl-2-benzoxazolinone-3-propionitril ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Ayd\?in, Abdullah' 'Ar\?ic\?i, Cengiz' '\"Onkol, Tijen' 'Akkoc, Yasemin' 'Sahin, M. Fethi' _chemical_formula_sum 'C17 H12 N2 O3' _chemical_formula_structural 'C17 H12 N2 O3' _chemical_formula_weight 292.29 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.6605(12) _cell_length_b 7.2010(11) _cell_length_c 18.6507(13) _cell_angle_alpha 90.00 _cell_angle_beta 95.347(2) _cell_angle_gamma 90.00 _cell_volume 1425.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.362 _diffrn_ambient_temperature 293(2) 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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.7219(3) 0.1444(4) 0.96174(17) 0.0714(9) Uani 1 d . . . C2 C 0.6203(3) 0.2486(4) 1.05415(15) 0.0653(8) Uani 1 d . . . C3 C 0.5340(3) 0.2285(3) 0.99468(14) 0.0634(8) Uani 1 d . . . C4 C 0.5829(3) 0.3112(4) 1.11817(15) 0.0725(9) Uani 1 d . . . H4 H 0.6400 0.3274 1.1585 0.087 Uiso 1 calc R . . C5 C 0.4546(3) 0.3496(4) 1.11996(16) 0.0719(9) Uani 1 d . . . H5 H 0.4264 0.3929 1.1626 0.086 Uiso 1 calc R . . C6 C 0.3677(3) 0.3257(4) 1.06044(15) 0.0656(9) Uani 1 d . . . C7 C 0.4092(3) 0.2666(3) 0.99470(15) 0.0649(8) Uani 1 d . . . H7 H 0.3540 0.2543 0.9533 0.078 Uiso 1 calc R . . C8 C 0.2313(3) 0.3657(4) 1.06182(16) 0.0715(9) Uani 1 d . . . C9 C 0.1735(2) 0.3809(4) 1.13156(15) 0.0670(9) Uani 1 d . . . C10 C 0.2068(3) 0.2622(4) 1.18919(16) 0.0746(9) Uani 1 d . . . H10 H 0.2704 0.1750 1.1859 0.090 Uiso 1 calc R . . C11 C 0.1461(3) 0.2737(5) 1.25082(18) 0.0837(10) Uani 1 d . . . H11 H 0.1692 0.1948 1.2893 0.100 Uiso 1 calc R . . C12 C 0.0510(3) 0.4018(5) 1.25601(17) 0.0852(10) Uani 1 d . . . H12 H 0.0095 0.4083 1.2976 0.102 Uiso 1 calc R . . C13 C 0.0182(3) 0.5186(5) 1.19988(18) 0.0833(10) Uani 1 d . . . H13 H -0.0454 0.6056 1.2036 0.100 Uiso 1 calc R . . C14 C 0.0783(3) 0.5091(4) 1.13772(16) 0.0749(9) Uani 1 d . . . H14 H 0.0548 0.5892 1.0997 0.090 Uiso 1 calc R . . C15 C 0.8582(3) 0.2060(5) 1.07267(18) 0.0836(10) Uani 1 d . . . H15A H 0.8543 0.2946 1.1116 0.100 Uiso 1 calc R . . H15B H 0.9184 0.2525 1.0411 0.100 Uiso 1 calc R . . C16 C 0.9045(3) 0.0223(5) 1.10374(18) 0.0919(11) Uani 1 d . . . H16A H 0.9036 -0.0687 1.0653 0.110 Uiso 1 calc R . . H16B H 0.9910 0.0360 1.1244 0.110 Uiso 1 calc R . . C17 C 0.8282(4) -0.0453(6) 1.1588(2) 0.1017(12) Uani 1 d . . . O1 O 0.59640(19) 0.1653(2) 0.93707(10) 0.0712(7) Uani 1 d . . . O2 O 0.7999(2) 0.0914(3) 0.92427(12) 0.0888(8) Uani 1 d . . . O3 O 0.1646(2) 0.3867(4) 1.00523(12) 0.0945(8) Uani 1 d . . . N1 N 0.7356(2) 0.1944(3) 1.03274(13) 0.0700(8) Uani 1 d . . . N2 N 0.7662(4) -0.0971(7) 1.2013(2) 0.1426(16) Uani 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.073(2) 0.0655(17) 0.078(2) 0.0016(14) 0.0164(16) -0.0048(14) C2 0.0666(19) 0.0596(16) 0.0699(18) 0.0001(12) 0.0082(14) -0.0034(13) C3 0.073(2) 0.0537(15) 0.0637(17) 0.0000(12) 0.0091(15) -0.0069(13) C4 0.068(2) 0.081(2) 0.0674(18) -0.0035(14) 0.0003(14) -0.0044(14) C5 0.074(2) 0.0714(19) 0.0707(18) -0.0010(13) 0.0098(15) 0.0000(14) C6 0.0698(18) 0.0581(16) 0.0687(18) 0.0030(12) 0.0054(14) -0.0021(12) C7 0.071(2) 0.0582(16) 0.0648(16) 0.0035(12) 0.0025(13) -0.0016(13) C8 0.071(2) 0.0684(18) 0.075(2) 0.0060(14) 0.0015(16) 0.0082(14) C9 0.0610(17) 0.0630(16) 0.0765(19) 0.0024(13) 0.0044(14) 0.0035(13) C10 0.077(2) 0.0667(17) 0.080(2) 0.0054(15) 0.0083(16) 0.0061(14) C11 0.089(2) 0.084(2) 0.078(2) 0.0090(15) 0.0067(17) -0.0036(18) C12 0.082(2) 0.098(2) 0.077(2) -0.0034(18) 0.0118(17) -0.0013(19) C13 0.074(2) 0.086(2) 0.092(2) -0.0122(17) 0.0146(17) 0.0078(16) C14 0.0713(19) 0.0679(18) 0.085(2) 0.0024(14) 0.0027(15) 0.0002(14) C15 0.069(2) 0.093(2) 0.089(2) -0.0010(17) 0.0120(16) -0.0117(16) C16 0.065(2) 0.118(3) 0.093(2) 0.003(2) 0.0053(17) 0.0105(18) C17 0.087(3) 0.109(3) 0.108(3) 0.019(2) 0.001(2) 0.016(2) O1 0.0767(15) 0.0700(12) 0.0683(13) -0.0021(9) 0.0139(10) -0.0010(10) O2 0.0813(15) 0.0957(16) 0.0929(16) -0.0075(12) 0.0263(12) -0.0034(12) O3 0.0843(16) 0.1197(19) 0.0786(15) 0.0081(12) 0.0020(12) 0.0247(13) N1 0.0596(16) 0.0768(16) 0.0739(16) -0.0025(11) 0.0080(11) -0.0041(11) N2 0.126(3) 0.163(4) 0.142(3) 0.058(3) 0.033(3) 0.026(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O2 1.197(3) . ? C1 N1 1.367(4) . ? C1 O1 1.382(4) . ? C2 C4 1.370(4) . ? C2 C3 1.381(4) . ? C2 N1 1.384(4) . ? C3 C7 1.358(4) . ? C3 O1 1.392(3) . ? C4 C5 1.399(4) . ? C5 C6 1.389(4) . ? C6 C7 1.408(4) . ? C6 C8 1.485(4) . ? C8 O3 1.226(3) . ? C8 C9 1.494(4) . ? C9 C14 1.384(4) . ? C9 C10 1.393(4) . ? C10 C11 1.373(5) . ? C11 C12 1.380(5) . ? C12 C13 1.363(5) . ? C13 C14 1.378(4) . ? C15 N1 1.445(4) . ? C15 C16 1.509(5) . ? C16 C17 1.452(5) . ? C17 N2 1.141(5) . ? _cod_database_code 8101068