Microbial transformation of mestanolone by Macrophomina phaseolina and Cunninghamella blakesleeana and anticancer activities of the transformed products
Farooq, Rabia; Hussain, Nusrat; Yousuf, Sammer; Atia-tul-Wahab, Atia-tul-Wahab; Ahmad, Malik Shoaib; Atta-ur-Rahman, Atta-ur-Rahman; Choudhary, M. Iqbal; RSC Advances 8 (2018) 21985–; doi:10.1039/C8RA01309H

data_7230892
_publ_section_title
;
 Microbial transformation of mestanolone by Macrophomina phaseolina and
 Cunninghamella blakesleeana and anticancer activities of the transformed
 products
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              21985
_journal_paper_doi               10.1039/C8RA01309H
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C40 H60 O6'
_chemical_formula_sum            'C40 H60 O6'
_chemical_formula_weight         636.88
_chemical_name_common            Steroid
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2018-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.67(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.513(4)
_cell_length_b                   18.564(15)
_cell_length_c                   14.116(7)
_cell_measurement_reflns_used    4896
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.15
_cell_measurement_theta_min      3.93
_cell_volume                     1704.9(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker,2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type
;
Bruker SMART APEX CCD area-detector
;
_diffrn_measurement_method       '\w scans'
_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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6714
_diffrn_reflns_theta_full        50.02
_diffrn_reflns_theta_max         50.02
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+2.5617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                2847
_reflns_number_total             3240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra01309h9.cif
_cod_data_source_block           a
_cod_original_cell_volume        1704.7(19)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7230892