3-Hydroxyimino-5α,13α,14β,17α-lanosta-8,24-dien-20-oic Acid
Argay, G.; Kálmán, A.; Vladimirov, S.; Zivanov-Stakic, D.; Ribár, B.; Acta Crystallographica Section C 51 (1995) 958–960; doi:10.1107/S010827019401228X

data_2003490
_publ_section_title
;
 3-Hydroxyimino-5\a,13\a,14\b,17\a-lanosta-8,24-dien-20-oic Acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              958
_journal_page_last               960
_journal_paper_doi               10.1107/S010827019401228X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H47 N1 O3'
_chemical_formula_sum            'C30 H47 N O3'
_chemical_formula_weight         469.69
_chemical_melting_point          .491E-305
_chemical_name_systematic
;
3-Hydroxyimino-5\a,13\a,14\b,17\a-lanosta-8,24-dien-20-oic Acid
;
_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                 112.37(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.995(1)
_cell_length_b                   7.161(1)
_cell_length_c                   16.187(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.16
_cell_measurement_theta_min      43.96
_cell_volume                     1393.0(3)
_computing_cell_refinement       'Enraf-Nonius EXPRESS'
_computing_data_collection       'Enraf-Nonius EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0081
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6630
_diffrn_reflns_theta_max         75.57
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.147
_refine_ls_abs_structure_details 'Flack (1983), h=?'
_refine_ls_abs_structure_Flack   0.02(16)
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment
'H-atom parameters refined using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_obs          0.0337
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0616P)^2^ + 0.1052P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1024
_refine_ls_wR_factor_obs         0.0968
_reflns_number_observed          5684
_reflns_number_total             5757
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            na1127.cif
_cod_data_source_block           r5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (60 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1393.0(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C30 H47 N1 O3'
_cod_database_code               2003490