(<i>S</i>)-3-Chloro-4-(4-ethylpiperazin-1-yl)-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
Fu, Jian-Hua; Wang, Zhao-Yang; Yang, Kai; Mao, Chao-Xu; Acta Crystallographica Section E 66 (2010) o2022–; doi:10.1107/S1600536810026929

data_2227124
_publ_section_title
;
 (<i>S</i>)-3-Chloro-4-(4-ethylpiperazin-1-yl)-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
;
_journal_coeditor_code           XU2787
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2022
_journal_paper_doi               10.1107/S1600536810026929
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H33 Cl N2 O3'
_chemical_formula_moiety         'C20 H33 Cl N2 O3'
_chemical_formula_sum            'C20 H33 Cl N2 O3'
_chemical_formula_weight         384.93
_chemical_name_systematic
;
(<i>S</i>)-3-Chloro-4-(4-ethylpiperazin-1-yl)-
5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-
methylcyclohexyloxy]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                   8.7168(15)
_cell_length_b                   10.1470(18)
_cell_length_c                   24.478(4)
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.61
_cell_volume                     2165.1(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12202
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details 'Flack (1983), 1866 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_coef       0.0052(7)
_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   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0425P)^2^+0.0387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                2730
_reflns_number_total             4384
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2787.cif
_cod_data_source_block           I
_cod_database_code               2227124
_cod_database_fobs_code          2227124