(3<i>R</i>,5<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,14<i>S</i>)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthrene-3,7,12-triyl triacetate
Kavitha, T.; Anandkumar, Devaraj; Rajakumar, Perumal; Bargavi, Srinivasan; Lakshmi, Srinivasakannan; IUCrData 2 (2017) x170436–; doi:10.1107/S2414314617004369

data_1546638
_publ_section_title
;
 (3<i>R</i>,5<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,14<i>S</i>)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthrene-3,7,12-triyl
 triacetate
;
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170436
_journal_paper_doi               10.1107/S2414314617004369
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C33 H48 O8'
_chemical_formula_moiety         'C33 H48 O8'
_chemical_formula_sum            'C33 H48 O8'
_chemical_formula_weight         572.71
_chemical_name_systematic
;(3<i>R</i>,5<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,14<i>S</i>)-10,13-Dimethyl-17-[5-oxo-5-(prop-2-yn-1-yloxy)pentan-2-yl]hexadecahydro-1<i>H</i>-cyclopenta[<i>a]</i>phenanthrene-3,7,12-triyl
triacetate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7437(3)
_cell_length_b                   12.2437(3)
_cell_length_c                   26.8215(10)
_cell_measurement_reflns_used    5634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.995
_cell_measurement_theta_min      2.584
_cell_volume                     3199.78(17)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38159
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.115
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1758 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.4364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4628
_reflns_number_total             5634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4135sup1.cif
_cod_data_source_block           I
_cod_database_code               1546638
_cod_database_fobs_code          1546638
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              94276
_shelx_res_checksum              97826