(3<i>R</i>*,6<i>R</i>*,4'<i>S</i>*,8'<i>R</i>*,3''<i>R</i>*,6''<i>R</i>*)-3,3''-Diisopropyl-6,6''-dimethyl-2',6'-diphenyldispiro[cyclohexane-1,4'-(3,7-dioxa-2,6-diazabicyclo[3.3.0]octane)-8',1''-cyclohexane]-2,2''-dione
Ansari, Abdeslam; Majidi, Lhou; Fihi, Rachid; Daran, Jean-Claude; Azrour, Mohamed; Acta Crystallographica Section E 69 (2013) o1162–o1163; doi:10.1107/S1600536813017054

data_2238159
_publ_section_title
;
 (3<i>R</i>*,6<i>R</i>*,4'<i>S</i>*,8'<i>R</i>*,3''<i>R</i>*,6''<i>R</i>*)-3,3''-Diisopropyl-6,6''-dimethyl-2',6'-diphenyldispiro[cyclohexane-1,4'-(3,7-dioxa-2,6-diazabicyclo[3.3.0]octane)-8',1''-cyclohexane]-2,2''-dione
;
_journal_coeditor_code           FY2097
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1162
_journal_page_last               o1163
_journal_paper_doi               10.1107/S1600536813017054
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C34 H44 N2 O4'
_chemical_formula_moiety         'C34 H44 N2 O4'
_chemical_formula_sum            'C34 H44 N2 O4'
_chemical_formula_weight         544.71
_chemical_name_systematic
(3<i>R</i>*,6<i>R</i>*,4'<i>S</i>*,8'<i>R</i>*,3''<i>R</i>*,6''<i>R</i>*)-3,3''-Diisopropyl-6,6''-dimethyl-2',6'-diphenyldispiro[cyclohexane-1,4'-(3,7-dioxa-2,6-diazabicyclo[3.3.0]octane)-8',1''-cyclohexane]-2,2''-dione
_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                   9.5037(6)
_cell_length_b                   12.4162(10)
_cell_length_c                   24.8982(18)
_cell_measurement_reflns_used    6434
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      2.95
_cell_volume                     2938.0(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur'
_diffrn_measurement_method       '\w scans'
_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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24309
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK in CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0302P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                3751
_reflns_number_total             5963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fy2097.cif
_cod_data_source_block           I
_cod_database_code               2238159
_cod_database_fobs_code          2238159