Cyclomicrobuxine monohydrate
Parvez, Masood; Atta-ur-Rahman; Choudhary, M. Iqbal; Parveen, Shehnaz; Ayatollahi, Syed Abdul Majid; Acta Crystallographica Section C 56 (2000) 233–234; doi:10.1107/S0108270199014420

data_2010613
_publ_section_title
;
 Cyclomicrobuxine monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              233
_journal_page_last               234
_journal_paper_doi               10.1107/S0108270199014420
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C25 H39 N O2 , H2O'
_chemical_formula_moiety         'C25 H39 N O2 , H2O'
_chemical_formula_sum            'C25 H41 N O3'
_chemical_formula_weight         403.59
_chemical_name_common            ' Cyclomicrobuxine '
_chemical_name_systematic
;
3\b-(Dimethylamino)-16\a-hydroxy-14-methyl-4-methylene-9,19-cyclo-5\a-
pregnan-20-one monohydrate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.496(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1333(8)
_cell_length_b                   24.365(3)
_cell_length_c                   8.0681(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      10.0
_cell_volume                     1143.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       '\w--2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0379
_diffrn_reflns_av_sigmaI/netI    .0764
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5848
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        .12
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .075
_exptl_absorpt_correction_T_max  .9814
_exptl_absorpt_correction_T_min  .9720
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North, Phillips & Mathews, 1968)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' prismatic '
_exptl_crystal_F_000             444
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .25
_refine_diff_density_max         .223
_refine_diff_density_min         -.240
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_coef       .009(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          .1373
_refine_ls_R_factor_gt           .0585
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+1.323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2554
_reflns_number_gt                2901
_reflns_number_total             5257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1099.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010613
_cod_database_fobs_code          2010613