#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100048.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100048 loop_ _publ_author_name 'Richard E. Marsh' _publ_section_title ; Space group P1: an update ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 359 _journal_page_last 359 _journal_paper_doi 10.1107/S0108768105009651 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety 'C18 H16 O4' _chemical_formula_sum 'C18 H16 O4' _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _audit_creation_method CRYM _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.0470 _cell_length_b 19.5100 _cell_length_c 4.8643 _cell_volume 1522.900 _cod_data_source_file bk0148.cif _cod_data_source_block IFAGUR _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 Added moiety chemical formula and Z value from Marsh (2005) paper. The summary chemical formula is calculated from moiety formula using AdHocParser (svn://www.crystallography.net/cod-tools/trunk/Formulae/AdHocParser.yp, revision 1441.) Andrius Merkys 2013-11-11 ; _cod_original_sg_symbol_H-M P212121 _cod_original_formula_sum 'not given' _cod_database_code 2100048 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol C1 0.10595 -0.07945 0.24975 C H1 0.07965 -0.12037 0.18795 H O1 0.13195 -0.04165 0.01825 O H2 0.02505 -0.06132 0.57318 H H3 0.14883 -0.01548 -0.13692 H C2 0.04177 -0.03692 0.41200 C C3 0.07412 0.03488 0.49600 C H4 0.06983 0.04107 0.68808 H H5 0.13023 0.04035 0.43910 H C4 0.01920 0.08510 0.34800 C O2 0.02792 0.14758 0.35400 O C5 -0.04532 0.04745 0.19700 C C6 -0.10870 0.07198 0.02775 C H6 -0.11663 0.12107 0.00240 H C7 -0.16005 0.02578 -0.09975 C H7 -0.20690 0.04320 -0.20853 H C8 -0.14998 -0.04267 -0.05975 C H8 -0.18875 -0.07525 -0.14740 H C9 -0.08677 -0.06830 0.10575 C H9 -0.07800 -0.11820 0.12875 H C10 -0.03378 -0.02238 0.23400 C C11 0.18078 -0.09872 0.42425 C O3 0.24295 -0.06302 0.40275 O C12 0.18383 -0.16015 0.61050 C C13 0.26105 -0.17570 0.72200 C H10 0.30815 -0.14748 0.67195 H C14 0.27115 -0.22993 0.90225 C H11 0.32310 -0.23642 0.99937 H C15 0.20515 -0.26955 0.96975 C H12 0.21188 -0.30800 1.08440 H C16 0.12750 -0.25673 0.86450 C H13 0.08048 -0.28560 0.91315 H C17 0.11603 -0.20212 0.67625 C O4 0.04028 -0.18638 0.56825 O C18 -0.02873 -0.22750 0.63700 C H14 -0.03982 -0.22343 0.83675 H H15 -0.07937 -0.20963 0.55115 H H16 -0.02238 -0.27292 0.59400 H loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 101179659