7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetrahydro-phenanthren-2(1<i>H</i>)-one
Benharref, Ahmed; Lassaba, Essêdiya; Mazoir, Noureddine; Daran, Jean-Claude; Berraho, Moha; Acta Crystallographica Section E 67 (2011) o906–; doi:10.1107/S1600536811009561

data_2229642
_publ_section_title
;
 7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetrahydro-phenanthren-2(1<i>H</i>)-one
;
_journal_coeditor_code           FJ2405
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o906
_journal_paper_doi               10.1107/S1600536811009561
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H26 O2'
_chemical_formula_moiety         'C20 H26 O2'
_chemical_formula_sum            'C20 H26 O2'
_chemical_formula_weight         298.41
_chemical_name_systematic
;
7-Hydroxy-8-isopropyl-1,1,4a-trimethyl-4a,9,10,10a-tetrahydro-
phenanthren-2(1<i>H</i>)-one
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.592(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6731(8)
_cell_length_b                   6.4314(4)
_cell_length_c                   12.1488(10)
_cell_measurement_reflns_used    3905
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      3.64
_cell_volume                     848.06(12)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2010)'
_computing_data_collection       'CrysAlisPro (Agilent, 2010)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2010)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9252
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.65
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0659P)^2^+0.2266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                1591
_reflns_number_total             1893
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2405.cif
_cod_data_source_block           I
_cod_original_cell_volume        848.06(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229642
_cod_database_fobs_code          2229642