4-<i>tert</i>-Butyl-3',4'-bis(4-methylphenyl)-3,4-dihydro-1<i>H</i>,4'<i>H</i>-spiro[naphthalene-2,5'-[1,2]oxazol]-1-one
Akhazzane, Mohamed; Zouihri, Hafid; Bennani, A.Kella; Kerbal, Abdelali; Al Houari, Ghali; Acta Crystallographica Section E 67 (2011) o1862–; doi:10.1107/S1600536811025086

data_2230636
_publ_section_title
;
 4-<i>tert</i>-Butyl-3',4'-bis(4-methylphenyl)-3,4-dihydro-1<i>H</i>,4'<i>H</i>-spiro[naphthalene-2,5'-[1,2]oxazol]-1-one
;
_journal_coeditor_code           FJ2437
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1862
_journal_paper_doi               10.1107/S1600536811025086
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H31 N O2'
_chemical_formula_moiety         'C30 H31 N O2'
_chemical_formula_sum            'C30 H31 N O2'
_chemical_formula_weight         437.56
_chemical_name_systematic
;
4-<i>tert</i>-Butyl-3',4'-bis(4-methylphenyl)-3,4-dihydro-
1<i>H</i>,4'<i>H</i>-spiro[naphthalene-2,5'-[1,2]oxazol]-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.3590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9158(2)
_cell_length_b                   25.0737(5)
_cell_length_c                   13.8747(3)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    214
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.5
_cell_volume                     2398.98(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25446
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0553P)^2^+0.3646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                3577
_reflns_number_total             4473
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2437.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230636
_cod_database_fobs_code          2230636