Methyl Austrocorticinate
Cotterill, A. S.; Gable, R. W.; Gill, M.; Acta Crystallographica Section C 51 (1995) 500–502; doi:10.1107/S010827019400956X

data_2003233
_publ_section_title
;
 Methyl Austrocorticinate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              500
_journal_page_last               502
_journal_paper_doi               10.1107/S010827019400956X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'totally synthetic'
_chemical_formula_moiety         'C20 H18 O7'
_chemical_formula_sum            'C20 H18 O7'
_chemical_formula_weight         370.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.08(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.565(3)
_cell_length_b                   15.359(3)
_cell_length_c                   7.883(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1763.5(7)
_diffrn_measurement_device       'Enraf-Nonius CAD4 MachS'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4278
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -11
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow--orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      1.39(1)
_exptl_crystal_description       'thin needle'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     '020 and 210 omitted'
_refine_ls_goodness_of_fit_obs   1.876
_refine_ls_hydrogen_treatment
;
;
_refine_ls_number_parameters     272
_refine_ls_number_reflns         1062
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.793/[\s^2^(F) + 0.00005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1064
_reflns_number_total             3085
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            as1118.cif
_cod_data_source_block           as1118a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '2.793/[\s^2^(F) + 0.00005F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 2.793/[\s^2^(F) +
0.00005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1764.0(10)
_cod_database_code               2003233