2-{(1<i>R</i>,2<i>R</i>)-2-[Bis(4-methylbenzyl)amino]cyclohexyl}isoindoline-1,3-dione
Li, Chao; Fu, Xiang-Kai; Wu, Chuan-Long; Huang, Jing; Acta Crystallographica Section E 67 (2011) o1483–; doi:10.1107/S1600536811018101

data_2230271
_publ_section_title
;
 2-{(1<i>R</i>,2<i>R</i>)-2-[Bis(4-methylbenzyl)amino]cyclohexyl}isoindoline-1,3-dione
;
_journal_coeditor_code           CV5079
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1483
_journal_paper_doi               10.1107/S1600536811018101
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H32 N2 O2'
_chemical_formula_moiety         'C30 H32 N2 O2'
_chemical_formula_sum            'C30 H32 N2 O2'
_chemical_formula_weight         452.58
_chemical_name_systematic
;
2-{(1<i>R</i>,2<i>R</i>)-2-[Bis(4-methylbenzyl)amino]cyclohexyl}isoindoline-
1,3-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 115.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.472(2)
_cell_length_b                   9.2853(17)
_cell_length_c                   12.505(2)
_cell_measurement_reflns_used    1969
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.248
_cell_measurement_theta_min      2.839
_cell_volume                     1309.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6901
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2597
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0526P)^2^+0.0478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2042
_reflns_number_total             2597
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1309.1(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230271
_cod_database_fobs_code          2230271