4'-(4-Chlorophenyl)-3'-(4-methoxyphenyl)-3,4-dihydro-1<i>H</i>,4'<i>H</i>-spiro[acridine-2,5'-isoxazol]-1-one
Narayanan, Ponmudisettu; Maheswari, Shanmugavel Uma; Sethusankar, Krishnan; Acta Crystallographica Section E 68 (2012) o3177–; doi:10.1107/S1600536812042523

data_2236559
_publ_section_title
;
 4'-(4-Chlorophenyl)-3'-(4-methoxyphenyl)-3,4-dihydro-1<i>H</i>,4'<i>H</i>-spiro[acridine-2,5'-isoxazol]-1-one
;
_journal_coeditor_code           PV2592
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3177
_journal_paper_doi               10.1107/S1600536812042523
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C28 H21 Cl N2 O3'
_chemical_formula_moiety         'C28 H21 Cl N2 O3'
_chemical_formula_sum            'C28 H21 Cl N2 O3'
_chemical_formula_weight         468.92
_chemical_name_systematic
;
4'-(4-Chlorophenyl)-3'-(4-methoxyphenyl)-3,4-dihydro-1<i>H</i>,4'<i>H</i>-
spiro[acridine-2,5'-isoxazol]-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1626(4)
_cell_length_b                   16.2747(6)
_cell_length_c                   12.1960(4)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.07
_cell_volume                     2299.78(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and  PLATON  (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w & \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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21438
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0500P)^2^+0.5964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3335
_reflns_number_total             4288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2592.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236559
_cod_database_fobs_code          2236559