5-(4-Fluoro-3-phenoxyphenyl)-3-phenyl-4,5-dihydroisoxazole
Chopra, Deepak; Mohan, T. P.; Vishalakshi, B; Acta Crystallographica Section E 62 (2006) o3819–o3820; doi:10.1107/S1600536806030807

data_2210438
_publ_section_title
;
 5-(4-Fluoro-3-phenoxyphenyl)-3-phenyl-4,5-dihydroisoxazole
;
_journal_coeditor_code           XU2093
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3819
_journal_page_last               o3820
_journal_paper_doi               10.1107/S1600536806030807
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H16 F N O2'
_chemical_formula_moiety         'C21 H16 F N O2'
_chemical_formula_sum            'C21 H16 F N O2'
_chemical_formula_weight         333.35
_chemical_name_systematic
;
5-(4-Fluoro-3-phenoxyphenyl)-3-phenyl-4,5-dihydroisoxazole
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.31(2)
_cell_length_b                   8.840(6)
_cell_length_c                   5.749(4)
_cell_measurement_reflns_used    375
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      1.6
_cell_volume                     1692.9(19)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1999) and CAMERON (Watkin <i>et al.</i>, 1993)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12350
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.321
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.081
_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^)+(0.1004P)^2^+0.0067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.186
_refine_ls_wR_factor_ref         0.207
_reflns_number_gt                1486
_reflns_number_total             1873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2093.cif
_cod_data_source_block           I
_cod_original_cell_volume        1693.0(19)
_cod_database_code               2210438
_cod_database_fobs_code          2210438