<i>rac</i>-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a-hexahydro-6<i>H</i>-1,9-epoxybenzo[<i>c</i>]chromen-4-yl](phenyl)methanone
Ee, Gwendoline Cheng Lian; Teh, Soek Sin; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Mah, Siau Hui; Acta Crystallographica Section E 68 (2012) o1091–o1092; doi:10.1107/S1600536812010756

data_2234304
_publ_section_title
;
 <i>rac</i>-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a-hexahydro-6<i>H</i>-1,9-epoxybenzo[<i>c</i>]chromen-4-yl](phenyl)methanone
;
_journal_coeditor_code           KP2392
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1091
_journal_page_last               o1092
_journal_paper_doi               10.1107/S1600536812010756
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H32 O4'
_chemical_formula_moiety         'C28 H32 O4'
_chemical_formula_sum            'C28 H32 O4'
_chemical_formula_weight         432.56
_chemical_melting_point          483
_chemical_name_systematic
;
<i>rac</i>-[3-Hydroxy-6,9-dimethyl-6-(4-methylpent-3-en-1-yl)-6a,7,8,9,10,10a-
hexahydro-6<i>H</i>-1,9-epoxybenzo[<i>c</i>]chromen-4-yl](phenyl)methanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                98.410(5)
_cell_angle_beta                 94.425(5)
_cell_angle_gamma                94.200(5)
_cell_formula_units_Z            2
_cell_length_a                   6.2022(4)
_cell_length_b                   7.5220(4)
_cell_length_c                   24.7673(15)
_cell_measurement_reflns_used    4627
_cell_measurement_temperature    150
_cell_measurement_theta_max      71
_cell_measurement_theta_min      4
_cell_volume                     1135.44(12)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Oxford Diffraction Gemini'
_diffrn_measurement_device_type  'Oxford Diffraction Gemin area-detector'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15011
_diffrn_reflns_theta_full        67.678
_diffrn_reflns_theta_max         71.240
_diffrn_reflns_theta_min         3.622
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.9422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.0004694
_refine_ls_shift/su_mean         0.0002104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.61P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1168
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                3423
_reflns_number_total             4340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2392.cif
_cod_data_source_block           I
_cod_original_cell_volume        1135.43(12)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2234304
_cod_database_fobs_code          2234304