<small>D</small>-Secoestrone derivatives. II. 16-Cyano-3-methoxy-16,17-secoestra-1,3,5(10)-trien-17-yl <i>p</i>-toluenesulfonate
Stanković, S.; Stefanović, A.; Bruvo, M.; Altomare, A.; Acta Crystallographica Section C 48 (1992) 2082–2085; doi:10.1107/S0108270192006450

data_2000495
_publ_section_title
;
 <small>D</small>-Secoestrone derivatives. II.
 16-Cyano-3-methoxy-16,17-secoestra-1,3,5(10)-trien-17-yl
 <i>p</i>-toluenesulfonate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2082
_journal_page_last               2085
_journal_paper_doi               10.1107/S0108270192006450
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C26 H31 N O4 S'
_chemical_formula_weight         453.6
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.32(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   31.196(8)
_cell_length_b                   7.7480(10)
_cell_length_c                   10.154(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      15.0
_cell_volume                     2439.4(9)
_computing_publication_material  'CSU (Vickovic, 1988)'
_computing_structure_refinement  SHELX76
_computing_structure_solution
;
   SIR88 (Burla, Camalli, Cascarano, Giacovazzo, Polidori, Spagna &
   Viterbo, 1989), UNIQUE (Cascarano, Giacovazzo, Camalli, Spagna &
   Watkin, 1991)
;
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3051
_diffrn_reflns_theta_max         70
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_exptl_absorpt_coefficient_mu    1.33
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       Prism
_exptl_crystal_size_max          1.27
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_exptl_crystal_size_min          0.18
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         2999
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.43/[\s^2^(F)+0.000606F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          2999
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ka1007.cif
_cod_data_source_block           ka1007a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.43/[\s^2^(F)+0.000606F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.43/[\s^2^(F)+0.000606F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2439.4(8)
_cod_original_formula_sum        'C26 H31 N1 O4 S1'
_cod_database_code               2000495