Sipeimine, a steroidal alkaloid from <i>Fritillaria</i> <i>roylei</i> Hooker
Jiang, Ren-Wang; Ma, Shuang-Cheng; But, Paul P. H.; Dong, Hui; Mak, Thomas C. W.; Acta Crystallographica Section C 57 (2001) 170–171; doi:10.1107/S0108270100014499

data_2011751
_publ_section_title
;
 Sipeimine, a steroidal alkaloid from <i>Fritillaria</i> <i>roylei</i>
 Hooker
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              170
_journal_page_last               171
_journal_paper_doi               10.1107/S0108270100014499
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C27 H43 N O3'
_chemical_formula_sum            'C27 H43 N O3'
_chemical_formula_weight         429.62
_chemical_name_common            sipeimine
_chemical_name_systematic
;
3\b,20\b-dihydroxy-6-one-5\a-cevanine
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6185(5)
_cell_length_b                   12.3948(8)
_cell_length_c                   14.5069(10)
_cell_measurement_reflns_used    3905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.40
_cell_volume                     1189.95(14)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998a)'
_computing_data_reduction        'XPREP in SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1998b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens SMART/CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0319
_diffrn_reflns_av_sigmaI/netI    .0417
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7280
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    .076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         .155
_refine_diff_density_min         -.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .992
_refine_ls_R_factor_all          .0613
_refine_ls_R_factor_gt           .0413
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1105
_reflns_number_gt                1789
_reflns_number_total             2455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1149.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011751