α-Onocerin chloroform hemisolvate
Fröhlich, Roland; Pauli, Guido F.; Acta Crystallographica Section C 56 (2000) 1476–1477; doi:10.1107/S0108270100012403

data_2011662
_publ_section_title
;
 \a-Onocerin chloroform hemisolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1476
_journal_page_last               1477
_journal_paper_doi               10.1107/S0108270100012403
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C30 H50 O2,  0.5C H Cl3'
_chemical_formula_moiety         'C30 H50 O2,  0.5C H Cl3'
_chemical_formula_structural     'C30 H50 O2  (C H Cl3)0.5'
_chemical_formula_sum            'C30.5 H50.5 Cl1.5 O2'
_chemical_formula_weight         502.38
_chemical_melting_point          483
_chemical_name_common            alpha-Onocerin
_chemical_name_systematic
;
8(26),14(27)-Onoceradiene-3,21-diol
;
_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                   7.4700(10)
_cell_length_b                   14.681(2)
_cell_length_c                   27.079(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      46.14
_cell_measurement_theta_min      22.46
_cell_volume                     2969.7(7)
_computing_cell_refinement       EXPRESS
_computing_data_collection       'EXPRESS (Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0526
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3450
_diffrn_reflns_theta_full        74.29
_diffrn_reflns_theta_max         74.29
_diffrn_reflns_theta_min         5.75
_diffrn_standards_decay_%        6.7
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  .783
_exptl_absorpt_correction_T_min  .627
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .696
_refine_diff_density_min         -.342
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.05(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .991
_refine_ls_R_factor_all          .127
_refine_ls_R_factor_gt           .076
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1687P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .228
_reflns_number_gt                2318
_reflns_number_total             3450
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1405.cif
_cod_data_source_block           I
_cod_database_code               2011662
_cod_database_fobs_code          2011662