#------------------------------------------------------------------------------
#$Date: 2022-12-06 23:40:41 +0200 (Tue, 06 Dec 2022) $
#$Revision: 1890 $
#$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
;
 2,5-PBF (gauche-trans-gauche)
;
_journal_name_full               'Frontiers in Chemstry, 06 December'
_journal_page_first              10.3389/fchem.2022.1056286
_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

 Publication details added (Jornal name, DOI)

 Title details corrected
;
_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 .