#------------------------------------------------------------------------------ #$Date: 2015-09-30 10:43:59 +0300 (Wed, 30 Sep 2015) $ #$Revision: 304 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000415.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_20000415 loop_ _publ_author_name 'Neumann, Marcus Aurelius' 'Perrin, Marc-Antoine' _publ_section_title ; Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol? ; _journal_issue 11 _journal_name_full CrystEngComm _journal_page_first 2475 _journal_paper_doi 10.1039/b909819d _journal_volume 11 _journal_year 2009 _chemical_formula_sum 'C8 H9 N O2' _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 90.000000 _cell_formula_units_Z 8 _cell_length_a 12.210425 _cell_length_b 8.513521 _cell_length_c 14.111000 _cell_volume 1466.891 _cod_data_source_file b909819d.cif _cod_data_source_block 190 _cod_depositor_comments ; Manually setting "C8 H9 N O2" as summary chemical formula, guessing the Z value, since both values are not given in original files. Andrius Merkys 2015-09-30 ; _cod_cif_authors_sg_H-M 'P c a 2_1' _tcod_database_code 20000415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.019169 0.182702 0.557016 C1_0 C -0.061323 0.043104 0.519230 C2_0 C 0.087946 0.182918 0.593008 N3_0 N -0.090389 0.312833 0.564721 C4_0 C -0.000294 -0.094904 0.521634 H5_0 H -0.143506 0.041074 0.489137 C6_0 C 0.148643 0.044672 0.595850 H7_0 H 0.121849 0.290373 0.621989 C8_0 C -0.063492 0.465927 0.577309 H9_0 H -0.172223 0.286419 0.566743 C10_0 C 0.104005 -0.096633 0.562883 H11_0 H -0.033814 -0.201535 0.490966 H12_0 H 0.230523 0.044780 0.626343 C13_0 C -0.157081 0.569848 0.607280 O14_0 O 0.032727 0.515232 0.568761 O15_0 O 0.162621 -0.232749 0.572355 H16_0 H -0.154677 0.580698 0.684940 H17_0 H -0.148049 0.687079 0.576795 H18_0 H -0.236940 0.521553 0.587743 H19_0 H 0.110988 -0.324540 0.568735 H18_1 H 0.053364 0.114141 0.345372 C13_1 C 0.103627 0.072198 0.285963 C8_1 C 0.120689 -0.101265 0.297401 H16_1 H 0.057776 0.091968 0.220213 H17_1 H 0.180269 0.138487 0.285168 N3_1 N 0.223757 -0.150741 0.316784 O14_1 O 0.043368 -0.196421 0.288930 C0_1 C 0.255712 -0.310121 0.328449 H9_1 H 0.283338 -0.067246 0.316382 C1_1 C 0.357925 -0.358701 0.295041 C2_1 C 0.187317 -0.419939 0.372707 C4_1 C 0.390413 -0.514806 0.302707 H5_1 H 0.411709 -0.274562 0.260368 C6_1 C 0.219098 -0.576083 0.380353 H7_1 H 0.108932 -0.384426 0.401454 C10_1 C 0.319910 -0.625943 0.343636 H11_1 H 0.469642 -0.551889 0.275745 H12_1 H 0.165912 -0.659736 0.416143 O15_1 O 0.345298 -0.781960 0.348881 H19_1 H 0.420891 -0.800232 0.321820