#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/33/1513335.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_1513335 loop_ _publ_author_name 'Allen, F. H.' 'Trotter, J.' _publ_section_title ; Crystal and molecular structure of thalidomide, N-(\a-glutarimido)-phthalimide ; _journal_coden_Cambridge 88 _journal_name_full 'Journal of the Chemical Society B: Physical Organic' _journal_page_first 1073 _journal_page_last 1079 _journal_paper_doi 10.1039/J29710001073 _journal_year 1971 _chemical_formula_moiety 'C13 H10 N2 O4' _chemical_formula_sum 'C13 H10 N2 O4' _chemical_melting_point 542.15 _chemical_name_common N-(alpha-Glutarimido)-phthalimide _chemical_name_systematic Thalidomide _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 102.53(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.233(1) _cell_length_b 10.070(2) _cell_length_c 14.865(2) _cell_volume 1203.0(3) _exptl_crystal_density_diffrn 1.426 _refine_ls_R_factor_gt 0.053 _refine_ls_wR_factor_gt 0.053 _cod_data_source_file thalidomideAlpha.cif _cod_data_source_block thalidomide-alpha _cod_original_cell_volume 1203.050 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1513335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 -1/2+x,-1/2-y,-1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv C1 C -0.14240 0.18250 0.09440 0 C2 C 0.21760 0.13110 0.34010 0 C3 C 0.51830 0.14980 0.40450 0 C4 C 0.53490 0.25070 0.33270 0 C5 C 0.39280 0.25160 0.24910 0 C6 C -0.18690 0.29850 0.13190 0 C7 C -0.34240 0.35390 0.10200 0 C8 C -0.45240 0.28710 0.03320 0 C9 C -0.40730 0.16980 -0.00390 0 C10 C -0.25120 0.11640 0.02630 0 C11 C 0.03140 0.15190 0.14240 0 C12 C -0.04660 0.34290 0.20600 0 C13 C 0.22980 0.25080 0.27950 0 H1 H 0.64400 0.23690 0.31760 0 H2 H 0.53570 0.33400 0.36750 0 H3 H 0.39400 0.33610 0.21400 0 H4 H 0.40120 0.15990 0.20650 0 H5 H 0.35500 0.03960 0.43970 0 H6 H -0.36930 0.43890 0.12960 0 H7 H -0.56290 0.32790 0.00940 0 H8 H -0.49470 0.12930 -0.05260 0 H9 H -0.21380 0.04720 0.00180 0 H10 H 0.22900 0.33770 0.31650 0 N1 N 0.08230 0.25410 0.20510 0 N2 N 0.36310 0.09600 0.39970 0 O1 O 0.11610 0.05710 0.13270 0 O2 O -0.03960 0.43510 0.25890 0 O3 O 0.08910 0.07410 0.34030 0 O4 O 0.63420 0.11580 0.46490 0 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.20 N 0.68 O 0.68 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 C1 C6 1.378 1_555 1_555 C2 C13 1.521 1_555 1_555 C3 C4 1.501 1_555 1_555 C4 C5 1.511 1_555 1_555 C5 C13 1.506 1_555 1_555 C6 C7 1.379 1_555 1_555 C7 C8 1.384 1_555 1_555 C8 C9 1.388 1_555 1_555 C9 C10 1.376 1_555 1_555 C10 C1 1.370 1_555 1_555 C11 C1 1.486 1_555 1_555 C12 C6 1.482 1_555 1_555 C13 H10 1.034 1_555 1_555 H1 C4 0.982 1_555 1_555 H2 C4 0.985 1_555 1_555 H3 C5 0.999 1_555 1_555 H4 C5 1.130 1_555 1_555 H5 N2 0.835 1_555 1_555 H6 C7 0.995 1_555 1_555 H7 C8 0.991 1_555 1_555 H8 C9 0.991 1_555 1_555 H9 C10 0.873 1_555 1_555 N1 C11 1.391 1_555 1_555 N2 C2 1.373 1_555 1_555 O1 C11 1.209 1_555 1_555 O2 C12 1.210 1_555 1_555 O3 C2 1.204 1_555 1_555 O4 C3 1.209 1_555 1_555 C3 N2 1.375 1_555 1_555 C12 N1 1.390 1_555 1_555 C13 N1 1.455 1_555 1_555