#------------------------------------------------------------------------------ #$Date: 2025-08-19 12:01:59 +0200 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100100.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_2100100 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 'C21 H30 O3' _chemical_formula_sum 'C21 H30 O3' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _audit_creation_method CRYM _cell_angle_alpha 100.51 _cell_angle_beta 107.29 _cell_angle_gamma 104.90 _cell_formula_units_Z 2 _cell_length_a 8.0380 _cell_length_b 10.3910 _cell_length_c 12.2990 _cell_volume 909.795 _cod_data_source_file bk0148.cif _cod_data_source_block EKOKOE _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 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 P-1 _cod_original_formula_sum 'not given' _cod_database_code 2100100 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol C1 0.24105 0.19160 0.74260 C C2 0.35270 0.09360 0.73465 C H1 0.26890 0.00280 0.68590 H H2 0.40850 0.08560 0.81315 H C3 0.50420 0.13640 0.68570 C H3 0.56455 0.06795 0.68255 H H4 0.59455 0.22325 0.73660 H C4 0.42085 0.15065 0.56160 C H5 0.33330 0.06295 0.51070 H H6 0.51645 0.17615 0.53020 H C5 0.32335 0.26075 0.56215 C C6 0.17440 0.22280 0.61995 C H7 0.08375 0.13725 0.56660 H C7 0.07375 0.33055 0.61565 C H8 0.16405 0.42105 0.65510 H C8 -0.02415 0.32550 0.48705 C C9 0.06715 0.30000 0.40330 C C10 0.22835 0.26420 0.43585 C C11 0.30470 0.24075 0.34950 C H9 0.41575 0.21720 0.36905 H C12 0.22410 0.25000 0.23505 C C13 0.06305 0.28675 0.20345 C C14 -0.01105 0.31085 0.28905 C H10 -0.12035 0.33665 0.27015 H C15 -0.02440 0.29250 0.07740 C H11 0.07210 0.32155 0.04735 H C16 -0.13065 0.39520 0.07040 C H12 -0.18375 0.39470 -0.01075 H H13 -0.22710 0.36825 0.10090 H H14 -0.04840 0.48670 0.11665 H C17 -0.15320 0.14750 -0.00090 C H15 -0.08545 0.08395 0.00130 H H16 -0.25070 0.11720 0.02760 H H17 -0.20425 0.15065 -0.08085 H C18 0.45840 0.19490 0.17640 C H18 0.49155 0.18100 0.10740 H H19 0.55530 0.27000 0.23905 H H20 0.44065 0.11175 0.20145 H C19 0.47290 0.40640 0.62435 C H21 0.55765 0.42105 0.58325 H H22 0.41505 0.47655 0.62310 H H23 0.53870 0.41150 0.70505 H C20 0.35430 0.32385 0.84685 C H24 0.39125 0.29865 0.91945 H H25 0.46185 0.37300 0.83380 H H26 0.28015 0.38205 0.85215 H C21 0.07370 0.11280 0.76805 C H27 0.00280 0.02870 0.70545 H H28 0.11515 0.09105 0.84185 H H29 -0.00170 0.17010 0.77300 H O1 -0.05750 0.31155 0.67090 O H30 -0.05905 0.34305 0.70355 H O2 -0.17455 0.34175 0.45985 O O3 0.29425 0.22685 0.14875 O loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063001