γ-Lactones: Methyl 11-Oxa-10-oxobicyclo[6.3.0]undec-4-ene-9-carboxylate, Methyl 11-Oxa-10-oxobicyclo[6.3.0]undec-2-ene-9-carboxylate and Methyl 9-Oxa-10-oxobicyclo[6.3.0]undecane-11-carboxylate
Pèpe, G.; Astier, J.-P.; Lamarque, L.; Méou, A.; Brun, P.; Acta Crystallographica Section C 52 (1996) 1695–1699; doi:10.1107/S010827019600193X

data_2005169
_publ_section_title
;
 \g-Lactones: Methyl
 11-Oxa-10-oxobicyclo[6.3.0]undec-4-ene-9-carboxylate, Methyl
 11-Oxa-10-oxobicyclo[6.3.0]undec-2-ene-9-carboxylate and Methyl
 9-Oxa-10-oxobicyclo[6.3.0]undecane-11-carboxylate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1695
_journal_page_last               1699
_journal_paper_doi               10.1107/S010827019600193X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C12 H18 O4'
_chemical_formula_structural     'C12 H18 O4'
_chemical_formula_sum            'C12 H18 O4'
_chemical_formula_weight         226.3
_chemical_melting_point          351.15
_chemical_name_common            \g-Lactone
_chemical_name_systematic
'  methyl 9-oxa-10-oxobicyclo[6.3.0]undecane-11-carboxylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.147(2)
_cell_length_b                   23.199(4)
_cell_length_c                   7.357(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     1199.4(5)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'DATARED (P\`epe, 1979)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'AME (Software Systems, 1986)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2799
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_density_meas      1.26(2)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'square prisms'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.4
_refine_diff_density_max         .18
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.66
_refine_ls_goodness_of_fit_obs   0.66
_refine_ls_hydrogen_treatment
;H atoms placed in theoretical positions with bond lengths 1\%A and
 U = 0.05A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.66
_refine_ls_restrained_S_obs      0.66
_refine_ls_R_factor_all          .0442
_refine_ls_R_factor_obs          .0442
_refine_ls_shift/esd_max         .11
_refine_ls_shift/esd_mean        .11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         .0442
_refine_ls_wR_factor_obs         .0442
_reflns_number_observed          1923
_reflns_number_total             2706
_reflns_observed_criterion       refl_obs_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1219.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_chemical_melting_point' value '78.0 C' was changed to '351.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1199.4(4)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005169