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_2103722
_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         'C26 H45 N O2,C2 H3 N'
_chemical_formula_sum            'C28 H48 N2 O2'
_chemical_formula_weight         444.68
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.384(2)
_cell_length_b                   17.452(3)
_cell_length_c                   11.596(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      17
_cell_volume                     2708.6(9)
_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  .0000
_diffrn_reflns_av_sigmaI/netI    .0390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2689
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .067
_exptl_absorpt_correction_T_max  .971
_exptl_absorpt_correction_T_min  .943
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North, Phillips & Mathews, 1968)'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          .75
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .55
_refine_diff_density_max         .350
_refine_diff_density_min         -.183
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .959
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.003
_refine_ls_R_factor_all          .1029
_refine_ls_R_factor_gt           .0549
_refine_ls_shift/esd_mean        .003
_refine_ls_shift/su_max          .025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+0.0000P] P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1831
_refine_ls_wR_factor_ref         .1408
_reflns_number_gt                1881
_reflns_number_total             2689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0583.cif
_cod_data_source_block           1
_cod_original_cell_volume        2708.4(10)
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2103722