#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010309.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_2010309
loop_
_publ_author_name
'Zukerman-Schpector, J.'
_publ_section_title
;
 6-Methyl-2-oxabicyclo[4.3.0]non-4-en-3,7-dione, C~9~H~10~O~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2076
_journal_page_last               2077
_journal_paper_doi               10.1107/S0108270194000697
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 O3'
_chemical_formula_weight         166.18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.1510(10)
_cell_length_b                   10.6480(10)
_cell_length_c                   18.330(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    83
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     1590.9(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1686
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        +-0.3
_diffrn_standards_interval_time  15
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.97
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1176
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^|F~o~| +0.0001(|F~o~|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1176
_reflns_number_total             1686
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1083.cif
_cod_data_source_block           li1083_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-29

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^|F~o~|
+0.0001(|F~o~|)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^|F~o~| +0.0001(|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1590.9(5)
_cod_database_code               2010309
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) O .1565(2) .94480(10) .09710(10)
O(2) O -.0057(2) 1.10830(10) .10070(10)
O(3) O -.0144(2) .53130(10) .16820(10)
C(1) C .1845(2) .8167(2) .12140(10)
C(3) C .0066(3) .9954(2) .10520(10)
C(4) C -.1330(3) .9112(2) .11520(10)
C(5) C -.1171(2) .7882(2) .11300(10)
C(6) C .0456(2) .7253(2) .10430(10)
C(7) C .0615(2) .6281(2) .16580(10)
C(8) C .1815(3) .6740(2) .22210(10)
C(9) C .2108(3) .8117(2) .20360(10)
C(10) C .0556(3) .6626(2) .02940(10)
HC1 H .279(3) .790(2) .0950(10)
HC4 H -.238(3) .955(2) .1210(10)
HC5 H -.207(3) .734(2) .1130(10)
HC8 H .138(3) .659(2) .2710(10)
HC8' H .284(3) .622(2) .2140(10)
HC9 H .125(3) .866(2) .2280(10)
HC9' H .321(3) .842(2) .2160(10)
HC10 H .159(3) .617(2) .0270(10)
HC10' H -.041(3) .600(2) .0240(10)
HC10" H .051(2) .729(2) -.0090(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) O(1) C(3) 119.00(10) yes
O(1) C(1) C(6) 114.80(10) yes
O(1) C(1) C(9) 111.00(10) yes
C(6) C(1) C(9) 106.6(2) yes
O(1) C(3) O(2) 117.8(2) yes
O(1) C(3) C(4) 118.4(2) yes
O(2) C(3) C(4) 123.7(2) yes
C(3) C(4) C(5) 122.0(2) yes
C(4) C(5) C(6) 122.4(2) yes
C(1) C(6) C(5) 110.5(2) yes
C(1) C(6) C(7) 102.50(10) yes
C(1) C(6) C(10) 115.1(2) yes
C(5) C(6) C(7) 107.40(10) yes
C(5) C(6) C(10) 109.8(2) yes
C(7) C(6) C(10) 111.1(2) yes
O(3) C(7) C(6) 124.1(2) yes
O(3) C(7) C(8) 126.0(2) yes
C(6) C(7) C(8) 109.9(2) yes
C(7) C(8) C(9) 105.2(2) yes
C(1) C(9) C(8) 103.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.453(2) yes
O(2) C(3) 1.209(2) yes
C(1) C(6) 1.526(3) yes
C(3) C(4) 1.460(3) yes
C(5) C(6) 1.494(3) yes
C(6) C(10) 1.529(3) yes
C(8) C(9) 1.524(3) yes
O(1) C(3) 1.344(3) yes
O(3) C(7) 1.203(2) yes
C(1) C(9) 1.523(3) yes
C(4) C(5) 1.317(3) yes
C(6) C(7) 1.536(3) yes
C(7) C(8) 1.504(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139057437
