#------------------------------------------------------------------------------ #$Date: 2015-09-30 10:43:59 +0300 (Wed, 30 Sep 2015) $ #$Revision: 304 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000417.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_20000417 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 13 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000000 _cell_angle_beta 69.379339 _cell_angle_gamma 90.000000 _cell_formula_units_Z 8 _cell_length_a 15.612417 _cell_length_b 8.576356 _cell_length_c 11.987832 _cell_volume 1502.305 _cod_data_source_file b909819d.cif _cod_data_source_block 192 _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 2/c' _tcod_database_code 20000417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-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 -0.864014 0.313034 -0.335401 C1_0 C -0.828010 0.451118 -0.396238 C2_0 C -0.898822 0.314658 -0.210473 N3_0 N -0.870005 0.182005 -0.403917 C4_0 C -0.831119 0.589127 -0.334129 H5_0 H -0.799054 0.451729 -0.493291 C6_0 C -0.902265 0.453052 -0.148422 H7_0 H -0.925615 0.208168 -0.162196 C8_0 C -0.880800 0.030182 -0.370718 H9_0 H -0.869366 0.207206 -0.487780 C10_0 C -0.871346 0.592668 -0.209736 H11_0 H -0.802517 0.694742 -0.382946 H12_0 H -0.931423 0.453593 -0.051529 C13_0 C -0.898509 -0.079202 -0.458293 O14_0 O -0.877515 -0.015835 -0.272882 O15_0 O -0.881484 0.729404 -0.147204 H16_0 H -0.906030 -0.018358 -0.534457 H17_0 H -0.841873 -0.162045 -0.492319 H18_0 H -0.960758 -0.146207 -0.412019 H19_0 H -0.875726 0.820314 -0.202783 H16_1 H -0.654566 0.374529 -0.366066 C13_1 C -0.597137 0.414390 -0.340547 C8_1 C -0.604310 0.587738 -0.324242 H17_1 H -0.533568 0.386972 -0.414289 H18_1 H -0.599605 0.352122 -0.259966 N3_1 N -0.624303 0.641982 -0.211908 O14_1 O -0.591036 0.678088 -0.411046 C0_1 C -0.634866 0.801433 -0.176370 H9_1 H -0.629376 0.560473 -0.148295 C1_1 C -0.599954 0.852324 -0.090212 C2_1 C -0.680306 0.907378 -0.224758 C4_1 C -0.609715 1.007002 -0.052702 H5_1 H -0.562496 0.771863 -0.054203 C6_1 C -0.689764 1.062105 -0.188347 H7_1 H -0.709130 0.869471 -0.290314 C10_1 C -0.654313 1.113346 -0.102410 H11_1 H -0.582597 1.045796 0.014745 H12_1 H -0.726818 1.143138 -0.224597 O15_1 O -0.666059 1.266830 -0.069148 H19_1 H -0.636966 1.289516 -0.008324