4-<i>tert</i>-Butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)-1,2,3,4-tetrahydrospiro[naphthalene-2,5'(4'<i>H</i>)-1,2-oxazol]-1-one
Akhazzane, Mohamed; Zouihri, Hafid; Daoudi, Maria; Kerbal, Abdelali; Al Houari, Ghali; Acta Crystallographica Section E 66 (2010) o3040–; doi:10.1107/S1600536810044168

data_2227275
_publ_section_title
;
 4-<i>tert</i>-Butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)-1,2,3,4-tetrahydrospiro[naphthalene-2,5'(4'<i>H</i>)-1,2-oxazol]-1-one
;
_journal_coeditor_code           BT5399
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3040
_journal_paper_doi               10.1107/S1600536810044168
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C30 H31 N O3'
_chemical_formula_moiety         'C30 H31 N O3'
_chemical_formula_sum            'C30 H31 N O3'
_chemical_formula_weight         453.56
_chemical_name_systematic
;
4-<i>tert</i>-Butyl-4'-(4-methoxyphenyl)-3'-(4-methylphenyl)-
1,2,3,4-tetrahydrospiro[naphthalene-2,5'(4'<i>H</i>)-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                 94.460(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9248(3)
_cell_length_b                   24.7919(12)
_cell_length_c                   14.2111(7)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    2572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.7
_cell_volume                     2432.4(2)
_computing_cell_refinement       'APEX2 [or SAINT?] (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 [or SAINT?] (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21101
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.2609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3165
_reflns_number_total             4382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5399.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227275
_cod_database_fobs_code          2227275