#------------------------------------------------------------------------------ #$Date: 2015-10-02 15:43:25 +0300 (Fri, 02 Oct 2015) $ #$Revision: 310 $ #$URL: svn://localhost/tcod/cif/20/00/04/20000416.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_20000416 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 7 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000000 _cell_angle_beta 115.446873 _cell_angle_gamma 90.000000 _cell_formula_units_Z 4 _cell_length_a 7.909450 _cell_length_b 8.576217 _cell_length_c 12.092608 _cell_volume 740.700 _cod_data_source_file b909819d.cif _cod_data_source_block 191 _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' _tcod_database_code 20000416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 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 -0.763315 0.179611 -0.459335 C1_0 C -0.836189 0.177639 -0.372245 C2_0 C -0.690061 0.041638 -0.483197 N3_0 N -0.772498 0.311405 -0.531817 C4_0 C -0.841371 0.039065 -0.313721 H5_0 H -0.893240 0.283593 -0.352774 C6_0 C -0.694285 -0.096337 -0.424147 H7_0 H -0.629594 0.043231 -0.548831 C8_0 C -0.782973 0.464227 -0.506344 H9_0 H -0.766286 0.287979 -0.613042 C10_0 C -0.774279 -0.099873 -0.340843 H11_0 H -0.903703 0.039111 -0.249159 H12_0 H -0.637200 -0.202787 -0.443329 C13_0 C -0.803793 0.574756 -0.608042 O14_0 O -0.775062 0.509402 -0.405636 O15_0 O -0.789100 -0.235982 -0.286411 H16_0 H -0.914469 0.659457 -0.620971 H17_0 H -0.672141 0.638246 -0.583665 H18_0 H -0.836450 0.514814 -0.694666 H19_0 H -0.781060 -0.327825 -0.336376 H17_1 H -1.086907 0.108961 -0.694036 C13_1 C -1.212419 0.080640 -0.681514 C8_1 C -1.221549 -0.092445 -0.667543 H16_1 H -1.335373 0.116047 -0.764491 H18_1 H -1.211740 0.145439 -0.603551 N3_1 N -1.269946 -0.141835 -0.578686 O14_1 O -1.187274 -0.185907 -0.734964 C0_1 C -1.290703 -0.300132 -0.551927 H9_1 H -1.277534 -0.058156 -0.521378 C1_1 C -1.374403 -0.410004 -0.645350 C2_1 C -1.227145 -0.347208 -0.429997 C4_1 C -1.386312 -0.565143 -0.616549 H5_1 H -1.433446 -0.374468 -0.740658 C6_1 C -1.241845 -0.502040 -0.400760 H7_1 H -1.160381 -0.262916 -0.356915 C10_1 C -1.317947 -0.613432 -0.494205 H11_1 H -1.453310 -0.649743 -0.689246 H12_1 H -1.192113 -0.537700 -0.305617 O15_1 O -1.329732 -0.767685 -0.471240 H19_1 H -1.273929 -0.788047 -0.380652 _dft_lattice_energy -12531.3272028