3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-5-ethoxy-2-phenylisoxazolidine
S. Etti; K. Karthikeyan; G. Shanmugam; P. T. Perumal; Acta Crystallographica Section E 64 (2008) o342–o342; doi:10.1107/S1600536807064938

data_2217195
_publ_section_title
3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-5-ethoxy-2-phenylisoxazolidine
_journal_coeditor_code           LW2049
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o342
_journal_page_last               o342
_journal_paper_doi               10.1107/S1600536807064938
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C26 H24 Br N3 O2'
_chemical_formula_moiety         'C26 H24 Br N3 O2'
_chemical_formula_sum            'C26 H24 Br N3 O2'
_chemical_formula_weight         490.39
_chemical_name_common            Isoxazolidine
_chemical_name_systematic
;
3-[3-(4-Bromophenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-
5-ethoxy-2-phenylisoxazolidine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.5160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7493(6)
_cell_length_b                   7.4254(2)
_cell_length_c                   24.5230(5)
_cell_measurement_reflns_used    4982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.86
_cell_volume                     4597.41(19)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997), PARST97 (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23867
_diffrn_reflns_theta_full        26.95
_diffrn_reflns_theta_max         26.95
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.6907
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SAINT; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.492
_refine_ls_extinction_coef       0.0028(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+2.7695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3038
_reflns_number_total             4982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lw2049.cif
_cod_data_source_block           I
_cod_original_cell_volume        4597.41(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217195
_cod_database_fobs_code          2217195