Spiro[3,4-bis(4-chlorophenyl)-4,5-dihydroisoxazole-5,3'-flavan-4'-one]
A. Jeyabharathi; M. N. Ponnuswamy; S. Manikandan; R. Raghunathan; Acta Crystallographica Section E 59 (2003) o237–o239; doi:10.1107/S1600536803001387

data_2202100
_publ_section_title
;
 Spiro[3,4-bis(4-chlorophenyl)-4,5-dihydroisoxazole-5,3'-flavan-4'-one]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o237
_journal_page_last               o239
_journal_paper_doi               10.1107/S1600536803001387
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C29 H19 Cl2 N O3'
_chemical_formula_moiety         'C29 H19 Cl2 N O3'
_chemical_formula_sum            'C29 H19 Cl2 N O3'
_chemical_formula_weight         500.35
_chemical_name_systematic
;
Spiro[3,4-di(4-chlorophenyl)-4,5-dihydroisoxazole-5,3'-flavan-4'-one]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.890(10)
_cell_angle_beta                 105.090(10)
_cell_angle_gamma                91.660(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2032(10)
_cell_length_b                   12.349(2)
_cell_length_c                   18.973(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     2379.4(8)
_computing_cell_refinement       'SDP (Frenz, 1978)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material
'PARST97 (Nardelli, 1995) and PLATON (Spek, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9478
_diffrn_reflns_theta_full        71.96
_diffrn_reflns_theta_max         71.96
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.721
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.359
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         9032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.5655P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                6262
_reflns_number_total             9032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6202.cif
_cod_data_source_block           I
_cod_original_cell_volume        2379.5(8)
_cod_database_code               2202100
_cod_database_fobs_code          2202100