#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101129.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_4101129
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0561082
_journal_year                    2006
_chemical_formula_moiety         'C13 H16 O4 '
_chemical_formula_sum            'C13 H16 O4'
_chemical_formula_weight         236.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.4914(11)
_cell_angle_beta                 90.231(5)
_cell_angle_gamma                94.366(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1779(4)
_cell_length_b                   8.03410(10)
_cell_length_c                   11.3321(4)
_cell_measurement_temperature    173.1
_cell_volume                     621.23(4)
_exptl_crystal_density_diffrn    1.263
_cod_original_formula_sum        'C13 H16 O4 '
_cod_database_code               4101129
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O(1) O 0.1629(2) -0.0858(2) 0.88619(17) 0.0488(4) Uani 1.00 1 d . . .
O(2) O -0.0578(2) 0.0929(2) 0.89540(16) 0.0492(4) Uani 1.00 1 d . . .
O(3) O 0.1781(2) 0.1756(2) 0.57498(13) 0.0380(4) Uani 1.00 1 d . . .
O(4) O -0.4994(2) 0.5730(2) 0.86647(18) 0.0488(4) Uani 1.00 1 d . . .
C(1) C 0.0777(2) 0.0193(2) 0.84253(19) 0.0329(4) Uani 1.00 1 d . . .
C(2) C 0.1565(2) 0.0425(2) 0.72808(18) 0.0320(4) Uani 1.00 1 d . . .
C(3) C 0.0948(2) 0.1623(2) 0.67997(18) 0.0308(4) Uani 1.00 1 d . . .
C(4) C 0.3119(3) -0.0683(2) 0.6731(2) 0.0396(5) Uani 1.00 1 d . . .
C(5) C 0.1417(3) 0.3190(3) 0.5295(2) 0.0490(6) Uani 1.00 1 d . . .
C(6) C 0.2623(4) 0.3099(4) 0.4216(2) 0.0572(7) Uani 1.00 1 d . . .
C(7) C -0.0569(2) 0.2769(2) 0.72926(18) 0.0295(4) Uani 1.00 1 d . . .
C(8) C -0.0216(2) 0.4370(2) 0.81983(19) 0.0356(4) Uani 1.00 1 d . . .
C(9) C -0.1654(3) 0.5402(2) 0.8678(2) 0.0375(4) Uani 1.00 1 d . . .
C(10) C -0.3471(2) 0.4840(2) 0.8245(2) 0.0345(4) Uani 1.00 1 d . . .
C(11) C -0.3827(2) 0.3254(2) 0.7311(2) 0.0361(4) Uani 1.00 1 d . . .
C(12) C -0.2393(2) 0.2235(2) 0.68444(19) 0.0330(4) Uani 1.00 1 d . . .
C(13) C -0.4688(4) 0.7348(3) 0.9623(2) 0.0578(7) Uani 1.00 1 d . . .
H(1) H 0.4321 -0.0063 0.7077 0.048 Uiso 1.00 1 c R . .
H(2) H 0.3089 -0.0918 0.5831 0.048 Uiso 1.00 1 c R . .
H(3) H 0.2963 -0.1793 0.6927 0.048 Uiso 1.00 1 c R . .
H(4) H 0.1706 0.4316 0.5951 0.059 Uiso 1.00 1 c R . .
H(5) H 0.0084 0.3105 0.5040 0.059 Uiso 1.00 1 c R . .
H(6) H 0.3828 0.3761 0.4504 0.069 Uiso 1.00 1 c R . .
H(7) H 0.2008 0.3603 0.3645 0.069 Uiso 1.00 1 c R . .
H(8) H 0.2827 0.1874 0.3789 0.069 Uiso 1.00 1 c R . .
H(9) H 0.1030 0.4763 0.8493 0.043 Uiso 1.00 1 c R . .
H(10) H -0.1397 0.6492 0.9302 0.045 Uiso 1.00 1 c R . .
H(11) H -0.5068 0.2878 0.6997 0.043 Uiso 1.00 1 c R . .
H(12) H -0.2648 0.1156 0.6210 0.040 Uiso 1.00 1 c R . .
H(13) H -0.4807 0.7140 1.0429 0.069 Uiso 1.00 1 c R . .
H(14) H -0.5616 0.8141 0.9537 0.069 Uiso 1.00 1 c R . .
H(15) H -0.3430 0.7877 0.9562 0.069 Uiso 1.00 1 c R . .
H(16) H 0.1195 -0.0933 0.9569 0.037 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O(1) C(1) 1.288(3) ? . .
O(2) C(1) 1.238(2) ? . .
O(3) C(3) 1.363(2) ? . .
O(3) C(5) 1.437(3) ? . .
O(4) C(10) 1.361(2) ? . .
O(4) C(13) 1.422(3) ? . .
C(1) C(2) 1.474(3) ? . .
C(2) C(3) 1.341(3) ? . .
C(2) C(4) 1.499(3) ? . .
C(3) C(7) 1.481(2) ? . .
C(5) C(6) 1.487(4) ? . .
C(7) C(8) 1.388(2) ? . .
C(7) C(12) 1.391(2) ? . .
C(8) C(9) 1.383(3) ? . .
C(9) C(10) 1.384(2) ? . .
C(10) C(11) 1.395(2) ? . .
C(11) C(12) 1.372(2) ? . .
C(4) H(1) 0.980 ? . .
C(4) H(2) 0.980 ? . .
C(4) H(3) 0.980 ? . .
C(5) H(4) 0.990 ? . .
C(5) H(5) 0.990 ? . .
C(6) H(6) 0.980 ? . .
C(6) H(7) 0.980 ? . .
C(6) H(8) 0.980 ? . .
C(8) H(9) 0.950 ? . .
C(9) H(10) 0.950 ? . .
C(11) H(11) 0.950 ? . .
C(12) H(12) 0.950 ? . .
C(13) H(13) 0.980 ? . .
C(13) H(14) 0.980 ? . .
C(13) H(15) 0.980 ? . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659983
