(1<i>S</i>,2<i>S</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]cyclohexanol
Ben Ali, Karim; Chiaroni, Angèle; Bohe, Luis; Acta Crystallographica Section E 63 (2007) o1719–o1720; doi:10.1107/S1600536807010811

data_2212850
_publ_section_title
(1<i>S</i>,2<i>S</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]cyclohexanol
_journal_coeditor_code           DN2138
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1719
_journal_page_last               o1720
_journal_paper_doi               10.1107/S1600536807010811
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H27 N O'
_chemical_formula_moiety         'C22 H27 N O'
_chemical_formula_sum            'C22 H27 N O'
_chemical_formula_weight         321.45
_chemical_melting_point          394
_chemical_name_systematic
;
(1S,2S)-2-[(3R,4S)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-
2-yl]cyclohexanol
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.060(4)
_cell_length_b                   11.282(6)
_cell_length_c                   22.982(8)
_cell_measurement_reflns_used    2651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.700
_cell_measurement_theta_min      0.998
_cell_volume                     1830.5(16)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4682
_diffrn_reflns_theta_full        28.73
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .182
_refine_diff_density_min         -.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.2467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2108
_reflns_number_total             2698
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2138.cif
_cod_data_source_block           I
_cod_database_code               2212850
_cod_database_fobs_code          2212850