Crystal structure of 4-(4-methoxyphenyl)-4',4'-dimethyl-3-<i>p</i>-tolyl-3',4'-dihydro-1'<i>H</i>,3<i>H</i>-spiro[isoxazole-5,2'-naphthalen]-1'-one
Akhazzane, Mohamed; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o981–; doi:10.1107/S2056989015022033

data_2241343
_publ_section_title
;
 Crystal structure of
 4-(4-methoxyphenyl)-4',4'-dimethyl-3-<i>p</i>-tolyl-3',4'-dihydro-1'<i>H</i>,3<i>H</i>-spiro[isoxazole-5,2'-naphthalen]-1'-one
;
_journal_coeditor_code           RZ5177
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o981
_journal_paper_doi               10.1107/S2056989015022033
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C28 H27 N O3'
_chemical_formula_moiety         'C28 H27 N O3'
_chemical_formula_sum            'C28 H27 N O3'
_chemical_formula_weight         425.50
_chemical_melting_point          443
_chemical_name_systematic
4-(4-Methoxyphenyl)-4',4'-dimethyl-3-<i>p</i>-tolyl-3',4'-dihydro-1'<i>H</i>,3<i>H</i>-spiro[isoxazole-5,2'-naphthalen]-1'-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.801(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2158(8)
_cell_length_b                   12.9129(10)
_cell_length_c                   17.6582(14)
_cell_measurement_reflns_used    5385
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.871
_cell_measurement_theta_min      2.375
_cell_volume                     2262.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip,2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_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 X8 APEX'
_diffrn_measurement_method       '\f and \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  0.0539
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.871
_diffrn_reflns_theta_min         2.375
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3283
_reflns_number_total             5385
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5177sup1.cif
_cod_data_source_block           I
_cod_database_code               2241343
_cod_database_fobs_code          2241343
_shelx_hkl_checksum              97140
_shelx_res_checksum              76408