17-Isopropyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6<i>H</i>-cyclopenta[<i>a</i>]phenanthrene
Kooijman, Huub; Sarabèr, Florence C. E.; Groot, Aede de; Spek, Anthony L.; Acta Crystallographica Section E 61 (2005) o3908–o3909; doi:10.1107/S1600536805034641

data_2207164
_publ_section_title
17-Isopropyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6<i>H</i>-cyclopenta[<i>a</i>]phenanthrene
_journal_coeditor_code           BT6770
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3908
_journal_page_last               o3909
_journal_paper_doi               10.1107/S1600536805034641
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H32 O'
_chemical_formula_moiety         'C22 H32 O'
_chemical_formula_sum            'C22 H32 O'
_chemical_formula_weight         312.48
_chemical_name_systematic
;
17-isopropyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-
6H-cyclopenta[a]phenanthrene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.260(6)
_cell_length_b                   6.1189(10)
_cell_length_c                   13.662(3)
_cell_measurement_reflns_used    457
_cell_measurement_temperature    150
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.0
_cell_volume                     1777.2(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37859
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0486
_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^(F~o~^2^)+(0.0479P)^2^+0.13P] where P = (F~o~^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                2308
_reflns_number_total             3508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6770.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207164
_cod_database_fobs_code          2207164