(2<i>R</i>,4<i>R</i>)-2-Hydroxy-4-(2-methoxyphenyl)bicyclo[3.3.1]nonan-9-one
Luo, Shuping; Zhang, Guangcun; Zhang, Shuai; Wang, Yifeng; Zhang, Wei; Acta Crystallographica Section E 65 (2009) o2012–; doi:10.1107/S1600536809028980

data_2222950
_publ_section_title
;
 (2<i>R</i>,4<i>R</i>)-2-Hydroxy-4-(2-methoxyphenyl)bicyclo[3.3.1]nonan-9-one
;
_journal_coeditor_code           ZL2227
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2012
_journal_paper_doi               10.1107/S1600536809028980
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H20 O3'
_chemical_formula_moiety         'C16 H20 O3'
_chemical_formula_sum            'C16 H20 O3'
_chemical_formula_weight         260.33
_chemical_name_systematic
;
(2<i>R</i>,4<i>R</i>)-2-Hydroxy-4-(2-methoxyphenyl)bicyclo[3.3.1]nonan-9-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.9378(5)
_cell_length_b                   12.5291(11)
_cell_length_c                   16.0726(14)
_cell_measurement_reflns_used    8871
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1397.1(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC, 2004), and Larson (1970)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>, 1996)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13314
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             560.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       65E1(3)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1840
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.01\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                1211
_reflns_number_total             1840
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            zl2227.cif
_cod_data_source_block           I
_cod_database_code               2222950
_cod_database_fobs_code          2222950