(5<i>S</i>)-3-Chloro-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
Wang, Xiao-Mei; Fu, Jian-Hua; Cai, Song-Liang; Wang, Zhao-Yang; Acta Crystallographica Section E 67 (2011) o656–; doi:10.1107/S1600536811005216

data_2229390
_publ_section_title
;
 (5<i>S</i>)-3-Chloro-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-one
;
_journal_coeditor_code           GO2003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o656
_journal_paper_doi               10.1107/S1600536811005216
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H32 Cl N O3'
_chemical_formula_moiety         'C20 H32 Cl N O3'
_chemical_formula_sum            'C20 H32 Cl N O3'
_chemical_formula_weight         369.92
_chemical_name_systematic
;
(5<i>S</i>)-3-Chloro-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-
methylcyclohexyloxy]-4-(4-methylpiperidin-1-yl)furan-2(5<i>H</i>)-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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.187(5)
_cell_length_b                   9.248(5)
_cell_length_c                   24.987(12)
_cell_measurement_reflns_used    2408
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.77
_cell_measurement_theta_min      2.74
_cell_volume                     2122.9(19)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12264
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.9397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.157
_refine_ls_abs_structure_details 'Flack (1983), 1921 Friedel pairs'
_refine_ls_abs_structure_Flack   0.10(8)
_refine_ls_extinction_coef       0.0033(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0492P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                2620
_reflns_number_total             4505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2003.cif
_cod_data_source_block           I
_cod_database_code               2229390
_cod_database_fobs_code          2229390