A highly conjugated dihydroxylated C28 steroid from a myxobacterium.
Gawas, Dnyaneshwar; Garcia, Ronald; Huch, Volker; Müller, Rolf; Journal of natural products 74 (2011) 1281–1283; doi:10.1021/np100682c

data_1501802
_publ_section_title
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 A highly conjugated dihydroxylated C28 steroid from a myxobacterium.
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_journal_issue                   5
_journal_name_full               'Journal of natural products'
_journal_page_first              1281
_journal_page_last               1283
_journal_paper_doi               10.1021/np100682c
_journal_volume                  74
_journal_year                    2011
_chemical_formula_sum            'C30 H46 O4 S'
_chemical_formula_weight         502.73
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.203(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5246(11)
_cell_length_b                   5.8509(6)
_cell_length_c                   42.613(4)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.87
_cell_volume                     2868.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      152(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            23818
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          1.21
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.296
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.395
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.395
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2733
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                5151
_reflns_number_total             6367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np100682c_si_002.cif
_cod_data_source_block           sh2957
_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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      I2
_cod_database_code               1501802