A Hexacyclic Estrone Derivative
Bes, M. Teresa; Usón, Isabel; Pelikán, Szilvia; Tietze, Lutz F.; Frank, Éva; Schneider, Gyula; Acta Crystallographica Section C 54 (1998) 1341–1343; doi:10.1107/S0108270198002881

data_2007637
_publ_section_title
;
 A Hexacyclic Estrone Derivative
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1341
_journal_page_last               1343
_journal_paper_doi               10.1107/S0108270198002881
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C27 H33 N O2'
_chemical_formula_sum            'C27 H33 N O2'
_chemical_formula_weight         403.54
_chemical_melting_point          224
_chemical_name_systematic
;3,6'-dimethoxy-1',2'\a,3'\b,4'-tetrahydroquinolino[3',2':16,17]estra-1,3,5(10)-
triene
;
_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           SHELXL96
_cell_angle_alpha                90.00
_cell_angle_beta                 101.40(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.847(3)
_cell_length_b                   10.242(3)
_cell_length_c                   10.866(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     1074.2(6)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1991b)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Siemens--Stoe AED four-circle'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3269
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.184
_refine_ls_extinction_coef       0.016(6)
_refine_ls_extinction_method     SHELXL96
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_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3124
_refine_ls_number_restraints     2
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_refine_ls_restrained_S_obs      1.015
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0798P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_obs         .101
_reflns_number_observed          1953
_reflns_number_total             2006
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1260.cif
_cod_data_source_block           ka1260
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0798P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0798P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1074.2(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2007637