#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/11/8101160.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_8101160
loop_
_publ_author_name
'Pèpe, Gérard'
'Lamarque, Laurent'
'Méou, Alain'
'Brun, Pierre'
_publ_section_title
;
Crystal structure of (1β,6β,7α)-7-carbomethoxy-9-
oxabicyclo[4.3.0]non-2-en-8-one, C₁₀H₁₂O₄
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              61
_journal_page_last               62
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C10 H12 O4'
_chemical_formula_weight         196.20
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.570(1)
_cell_length_b                   9.459(1)
_cell_length_c                   12.232(2)
_cell_measurement_temperature    293(2)
_cell_volume                     991.6(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.314
_refine_ls_R_factor_obs          0.0317
_refine_ls_wR_factor_obs         0.0652
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               8101160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.32418(4) 0.75778(3) 0.36209(3) 0.04493(7) Uani 1 d D .
C2 C 0.18011(6) 0.80598(9) 0.29937(5) 0.0716(2) Uani 1 d D .
C3 C 0.06760(7) 0.68713(15) 0.27592(6) 0.0885(3) Uani 1 d D .
C4 C 0.04606(6) 0.59024(9) 0.37124(7) 0.0736(2) Uani 1 d D .
C5 C 0.13947(6) 0.58699(5) 0.45625(4) 0.05838(10) Uani 1 d D .
C6 C 0.28031(5) 0.67812(4) 0.46658(3) 0.04919(8) Uani 1 d D .
O7 O 0.41717(5) 0.58787(5) 0.48930(3) 0.05848(9) Uani 1 d . .
C8 C 0.50272(5) 0.57110(4) 0.39899(4) 0.05009(8) Uani 1 d . .
C9 C 0.42907(4) 0.64981(3) 0.30426(3) 0.04080(6) Uani 1 d D .
O10 O 0.62055(6) 0.50218(6) 0.39835(5) 0.07476(13) Uani 1 d . .
C11 C 0.55346(4) 0.71487(3) 0.23278(3) 0.04400(7) Uani 1 d . .
O12 O 0.64026(5) 0.80817(5) 0.26172(3) 0.06454(10) Uani 1 d . .
O13 O 0.55389(7) 0.65663(4) 0.13401(3) 0.06591(11) Uani 1 d . .
C14 C 0.67132(14) 0.70986(10) 0.05887(6) 0.0886(3) Uani 1 d D .
H1 H 0.3914(11) 0.8433(9) 0.3710(7) 0.055(2) Uiso 1 d D .
H21 H 0.2101(14) 0.8456(13) 0.2354(10) 0.073(3) Uiso 1 d D .
H22 H 0.1219(17) 0.8698(14) 0.3485(11) 0.086(3) Uiso 1 d D .
H31 H 0.0887(17) 0.6346(17) 0.2106(13) 0.096(4) Uiso 1 d D .
H32 H -0.0376(18) 0.7217(15) 0.2576(12) 0.095(3) Uiso 1 d D .
H4 H -0.0368(20) 0.5311(15) 0.3730(12) 0.098(4) Uiso 1 d D .
H5 H 0.1242(10) 0.5271(10) 0.5079(6) 0.054(2) Uiso 1 d D .
H6 H 0.2665(13) 0.7280(12) 0.5255(7) 0.069(3) Uiso 1 d D .
H9 H 0.3653(11) 0.5808(9) 0.2649(6) 0.055(2) Uiso 1 d D .
H141 H 0.6367(42) 0.7938(32) 0.0293(25) 0.196(11) Uiso 1 d D .
H142 H 0.7650(30) 0.7532(29) 0.0968(16) 0.150(8) Uiso 1 d D .
H143 H 0.6779(22) 0.6501(18) 0.0136(13) 0.104(4) Uiso 1 d D .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5234(7) . ?
C1 C6 1.5305(5) . ?
C1 C9 1.5335(5) . ?
C2 C3 1.5086(14) . ?
C3 C4 1.4946(13) . ?
C4 C5 1.3126(10) . ?
C5 C6 1.4886(7) . ?
C6 O7 1.4770(6) . ?
O7 C8 1.3353(6) . ?
C8 O10 1.2020(6) . ?
C8 C9 1.5151(5) . ?
C9 C11 1.5098(5) . ?
C11 O12 1.2073(5) . ?
C11 O13 1.3278(5) . ?
O13 C14 1.4530(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21183588
