(2-<i>tert</i>-Butyl-3-phenyl-2,3-dihydroisoxazole-4,5-diyl)bis(phenylmethanone)
Sandhya, R.; Sithambaresan, M.; Prathapan, S.; Kurup, M. R. Prathapachandra; Acta Crystallographica Section E 69 (2013) o1284–o1285; doi:10.1107/S1600536813019508

data_2238460
_publ_section_title
;
 (2-<i>tert</i>-Butyl-3-phenyl-2,3-dihydroisoxazole-4,5-diyl)bis(phenylmethanone)
;
_journal_coeditor_code           ZL2560
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1284
_journal_page_last               o1285
_journal_paper_doi               10.1107/S1600536813019508
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C27 H25 N O3'
_chemical_formula_moiety         'C27 H25 N O3'
_chemical_formula_sum            'C27 H25 N O3'
_chemical_formula_weight         411.48
_chemical_name_systematic
;
(2-<i>tert</i>-Butyl-3-phenyl-2,3-dihydroisoxazole-4,5-diyl)bis(phenylmethanone)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   20.1034(12)
_cell_length_b                   17.7990(10)
_cell_length_c                   6.1366(3)
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.049
_cell_measurement_theta_min      2.288
_cell_volume                     2195.8(2)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20181
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.109
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+0.2966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                2422
_reflns_number_total             2967
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2560.cif
_cod_data_source_block           I
_cod_database_code               2238460
_cod_database_fobs_code          2238460