3'-Methoxyspiro[bicyclo[3.1.0]hexane-6,16'-estra-1',3',5'(10')-trien]-17'-one
Hooft, R. W. W.; Kroon, J.; Acta Crystallographica Section C 51 (1995) 721–723; doi:10.1107/S0108270194008899

data_2003302
_publ_contact_author
; Rob W. W. Hooft
  EMBL
  Meyerhofstr. 1
  D-69117 Heidelberg
  B.R.D
;
_publ_section_title
3'-Methoxyspiro[bicyclo[3.1.0]hexane-6,16'-estra-1',3',5'(10')-trien]-17'-one
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              721
_journal_page_last               723
_journal_paper_doi               10.1107/S0108270194008899
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C24 H30 O2'
_chemical_formula_structural     'C24 H30 O2'
_chemical_formula_sum            'C24 H30 O2'
_chemical_formula_weight         350.50
_chemical_name_systematic
;3'-methoxy spiro [bicyclo[3.1.0] hexane-6,16'-estra [1,3,5(10)]
 triene]-17'-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 93.473(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6532(6)
_cell_length_b                   7.1539(4)
_cell_length_c                   20.3786(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      12.47
_cell_volume                     968.17(12)
_computing_cell_refinement       'SET4 (Boer & Duisenberg, 1984)'
_computing_data_collection       'ARGUS (Schreurs & Duisenberg, unpublished)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material
' PLATON93 (Spek, 1990). User interface software: S (Spek, 1994)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4F'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4773
_diffrn_reflns_reduction_process
;
 Data were averaged
;
_diffrn_reflns_theta_max         74.99
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'ABSORB by Spek, A.L.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             380
_exptl_crystal_size_max          1.25
_exptl_crystal_size_mid          0.85
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.11
_refine_ls_abs_structure_details
;
 The absolute structure was selected to comply with the known chirality
;
_refine_ls_goodness_of_fit_obs   0.18
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
' Calculated weights (McCandlish, Stout & Andrews,1975) with p = 0.02'
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          2128
_reflns_number_total             2160
_reflns_observed_criterion       >2.5sigma(I)
_cod_data_source_file            ab1170.cif
_cod_data_source_block           org34146
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003302