(1<i>RS</i>,4a<i>SR</i>,12a<i>SR</i>)-1-Methyl-1,2,3,4,4a,5,6,7,12,12a-decahydrodibenzo[<i>a</i>,<i>d</i>]cyclooctene-1,4a-carbolactone
Ghosh, K.; Pramanik, A.; Acta Crystallographica Section C 52 (1996) 1029–1030; doi:10.1107/S0108270195013199

data_2004714
_publ_section_title
(1<i>RS</i>,4a<i>SR</i>,12a<i>SR</i>)-1-Methyl-1,2,3,4,4a,5,6,7,12,12a-decahydrodibenzo[<i>a</i>,<i>d</i>]cyclooctene-1,4a-carbolactone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1029
_journal_page_last               1030
_journal_paper_doi               10.1107/S0108270195013199
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H22 O2'
_chemical_formula_weight         270.4
_space_group_IT_number           61
_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           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.873(2)
_cell_length_b                   14.322(4)
_cell_length_c                   17.541(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     2982.8(14)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1982)'
_computing_data_reduction        P3
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1965
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      1.20
_exptl_crystal_density_method    flotation
_exptl_crystal_description       orthorhombic
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1316
_refine_ls_R_factor_obs          0.0708
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0020F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0705
_reflns_number_observed          1316
_reflns_number_total             1965
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            de1005.cif
_cod_data_source_block           de1005a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0020F^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) +
0.0020F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2983.0(10)
_cod_database_code               2004714