A Steroidal Dihydro-1,3-oxazine Derivative
Bes, Teresa; Hajnal, Andrea; Schneider, Gyula; Noltemeyer, Mathias; Acta Crystallographica Section C 54 (1998) 372–373; doi:10.1107/S0108270197016338

data_2007095
_publ_section_title
;
 A Steroidal Dihydro-1,3-oxazine Derivative
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              372
_journal_page_last               373
_journal_paper_doi               10.1107/S0108270197016338
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C27 H37 N O2'
_chemical_formula_weight         407.58
_chemical_name_systematic
;
 2-Cyclohexyl-16'\a,17'\a-dihydro-3'-methoxy-4H-estra-1',3',5'(10'),16'-
 tetraeno[16',17'-e][1,3]oxazine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7810(10)
_cell_length_b                   15.530(3)
_cell_length_c                   21.179(4)
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.92
_cell_volume                     2230.3(7)
_computing_cell_refinement       'SAINT (Siemens 1996)'
_computing_data_collection       'SMART (Siemens 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Stoe-Siemens-Huber four-circle diffractometer with CCD detector'
_diffrn_measurement_method       '\y scan'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   'multi-scan (SADABS; Sheldrick, 1997a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.175
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   4(2)
_refine_ls_extinction_coef       0.0086(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment
'H atoms treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          <0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.6498P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                2063
_reflns_number_total             2280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1249.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.6498P] 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^)+(0.0484P)^2^+0.6498P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007095