Studies of molecular structure parameters of 20-piperidin-2-yl-5α-pregnan-3β,20-diol and its <i>N</i>-methyl derivative: two inhibitors of Δ^24(25)^ sterol methyl transferase and Δ^24(24')^ sterol methyl reductase of <i>Trypanosoma cruzi</i>
Atencio, Reinaldo; Visbal, Gonzalo; Pekerar, Sara; Papale, Jham; Urbina, Julio A.; Acta Crystallographica Section B 57 (2001) 714–721; doi:10.1107/S0108768101013234

data_2103723
_publ_section_title
;
 Studies of molecular structure parameters of
 20-piperidin-2-yl-5\a-pregnan-3\b,20-diol and its <i>N</i>-methyl
 derivative: two inhibitors of \D^24(25)^ sterol methyl transferase and
 \D^24(24')^ sterol methyl reductase of <i>Trypanosoma cruzi</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              714
_journal_page_last               721
_journal_paper_doi               10.1107/S0108768101013234
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C27 H47 N O2'
_chemical_formula_sum            'C27 H47 N O2'
_chemical_formula_weight         417.66
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.478(3)
_cell_length_b                   7.213(2)
_cell_length_c                   16.384(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      16
_cell_volume                     1221.0(5)
_computing_cell_refinement
;
MSC/AFC, Diffractometer Control Software (Molecular
Structure Corporation, 1992)
;
_computing_data_collection
;
MSC/AFC, Diffractometer Control Software (Molecular
Structure Corporation, 1992)
;
_computing_data_reduction
;
TEXSAN, (Molecular Structure Corporation, 1992)
;
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0220
_diffrn_reflns_av_sigmaI/netI    .0312
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4569
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        .70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .070
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .96
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 (North, Phillips & Mathews, 1968)'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          .67
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .12
_refine_diff_density_max         .132
_refine_diff_density_min         -.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       .023(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   .991
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4078
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          .0740
_refine_ls_R_factor_gt           .0470
_refine_ls_shift/esd_mean        .002
_refine_ls_shift/su_max          .031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+0.1251P] P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1404
_refine_ls_wR_factor_ref         .1157
_reflns_number_gt                3385
_reflns_number_total             4306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0583.cif
_cod_data_source_block           2
_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 
;
_cod_original_cell_volume        1220.9(6)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2103723