#------------------------------------------------------------------------------ #$Date: 2022-09-30 23:33:02 +0300 (Fri, 30 Sep 2022) $ #$Revision: 1883 $ #$URL: svn://localhost/tcod/cif/30/00/01/30000103.cif $ #------------------------------------------------------------------------------ # # This file is available in the Theoretical Crystallography Open Database # (TCOD), http://www.crystallography.net/tcod/ # # All data on this site have been placed in the public domain by the # contributors. # data_30000103 loop_ _publ_author_name 'Mariela M. Nolasco' 'Pedro D. Vaz' 'Paulo Ribeiro-Claro' _publ_section_title ; none ; _journal_name_full 'to be published' _journal_page_first 1 _journal_year 2022 _chemical_formula_sum 'C10 H10 O5' _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 1 _symmetry_space_group_name_H-M 'P 1' _audit_creation_date 2022-05-01 _audit_creation_method 'Materials Studio' _cell_angle_alpha 70.4510 _cell_angle_beta 123.7198 _cell_angle_gamma 90.2376 _cell_formula_units_Z 1 _cell_length_a 22.8125 _cell_length_b 5.8852 _cell_length_c 4.6962 _cell_volume 480.743 _cod_data_source_file 30000103.cif _cod_data_source_block 30000103 _cod_depositor_comments 'Including coordinates' _tcod_database_code 30000103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type C1 C -0.07623 -0.09712 0.60771 0.0000 Uiso H2 H -0.05235 -0.26295 0.86735 0.0000 Uiso H3 H -0.10845 -0.15068 0.37025 0.0000 Uiso O4 O -0.01795 -0.00482 0.59790 0.0000 Uiso C5 C -0.12127 0.10737 0.58272 0.0000 Uiso H6 H -0.08680 0.16326 0.81638 0.0000 Uiso H7 H -0.16197 0.02879 0.61668 0.0000 Uiso C8 C -0.15940 0.33512 0.21194 0.0000 Uiso H9 H -0.11870 0.41370 0.17797 0.0000 Uiso H10 H -0.19387 0.27927 -0.02175 0.0000 Uiso C11 C -0.20443 0.53959 0.18702 0.0000 Uiso H12 H -0.22836 0.70535 -0.07275 0.0000 Uiso C13 C -0.36534 0.23797 0.31584 0.0000 Uiso C14 C -0.42129 0.22496 0.36493 0.0000 Uiso C15 C -0.43865 0.45114 0.35997 0.0000 Uiso O16 O -0.39636 0.60301 0.31419 0.0000 Uiso C17 C -0.35215 0.47092 0.28592 0.0000 Uiso H18 H -0.33869 0.09538 0.29925 0.0000 Uiso H19 H -0.44597 0.06913 0.39804 0.0000 Uiso C20 C -0.30016 0.59378 0.24010 0.0000 Uiso O21 O -0.29006 0.79575 0.24988 0.0000 Uiso O22 O -0.26265 0.44711 0.19726 0.0000 Uiso C23 C -0.49278 0.55700 0.38557 0.0000 Uiso O24 O -0.50016 0.76290 0.38418 0.0000 Uiso O25 O -0.53443 0.39740 0.40631 0.0000 Uiso C26 C -0.58970 0.48961 0.43217 0.0000 Uiso H27 H -0.63130 0.63693 0.15867 0.0000 Uiso C28 C -0.62135 0.27955 0.54034 0.0000 Uiso H29 H -0.66051 0.35784 0.56949 0.0000 Uiso H30 H -0.57848 0.13784 0.81679 0.0000 Uiso C31 C -0.65942 0.16319 0.25414 0.0000 Uiso H32 H -0.70228 0.30499 -0.02230 0.0000 Uiso H33 H -0.62027 0.08492 0.22489 0.0000 Uiso C34 C -0.69100 -0.04705 0.36234 0.0000 Uiso H35 H -0.71613 -0.13027 0.15663 0.0000 Uiso H36 H -0.64938 -0.19443 0.63569 0.0000 Uiso O37 O -0.74625 0.04481 0.38851 0.0000 Uiso H38 H -0.17220 0.59329 0.42432 0.0000 Uiso H39 H -0.56453 0.57289 0.63778 0.0000 Uiso C40 C 0.14083 0.21685 0.43114 0.0000 Uiso C41 C 0.08483 0.20409 0.47988 0.0000 Uiso C42 C 0.07156 -0.02877 0.50949 0.0000 Uiso O43 O 0.11576 -0.16097 0.48125 0.0000 Uiso C44 C 0.15811 -0.00928 0.43575 0.0000 Uiso H45 H 0.16565 0.37236 0.39885 0.0000 Uiso H46 H 0.05821 0.34680 0.49645 0.0000 Uiso C47 C 0.21218 -0.11501 0.40972 0.0000 Uiso O48 O 0.21959 -0.32091 0.41113 0.0000 Uiso C49 C 0.01953 -0.15152 0.55500 0.0000 Uiso O50 O 0.00938 -0.35339 0.54491 0.0000 Uiso loop_ _atom_type_symbol C H O loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 H2 1.098 . C1 H3 1.098 . C1 O4 1.453 . C1 C5 1.516 . O4 C49 1.353 . C5 H6 1.101 . C5 H7 1.101 . C5 C8 1.533 . C8 H9 1.101 . C8 H10 1.101 . C8 C11 1.516 . C11 H12 1.098 . C11 O22 1.453 . C11 H38 1.098 . C13 C14 1.415 . C13 C17 1.380 . C13 H18 1.087 . C14 C15 1.379 . C14 H19 1.086 . C15 O16 1.368 . C15 C23 1.466 . O16 C17 1.365 . C17 C20 1.465 . C20 O21 1.221 . C20 O22 1.353 . C23 O24 1.221 . C23 O25 1.352 . O25 C26 1.456 . C26 H27 1.100 . C26 C28 1.512 . C26 H39 1.096 . C28 H29 1.100 . C28 H30 1.100 . C28 C31 1.531 . C31 H32 1.100 . C31 H33 1.100 . C31 C34 1.512 . C34 H35 1.096 . C34 H36 1.100 . C34 O37 1.455 . O37 C47 1.352 1_455 C40 C41 1.415 . C40 C44 1.379 . C40 H45 1.086 . C41 C42 1.380 . C41 H46 1.087 . C42 O43 1.365 . C42 C49 1.465 . O43 C44 1.367 . C44 C47 1.466 . C47 O37 1.352 1_655 C47 O48 1.221 . C49 O50 1.221 .