1-Acetyl-3-[benzoyl(4-methoxyphenyl)methylene]-2,3-dihydro-1<i>H</i>-indol-2-one
Anwar Usman; Ibrahim Abdul Razak; Hoong-Kun Fun; Suchada Chantrapromma; Yan Zhang; Jian-Hua Xu; Acta Crystallographica Section C 57 (2001) 1438–1440; doi:10.1107/S0108270101016304

data_2012384
_publ_section_title
1-Acetyl-3-[benzoyl(4-methoxyphenyl)methylene]-2,3-dihydro-1<i>H</i>-indol-2-one
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1438
_journal_page_last               1440
_journal_paper_doi               10.1107/S0108270101016304
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C25 H19 N O4'
_chemical_formula_moiety         'C25 H19 N O4'
_chemical_formula_sum            'C25 H19 N O4'
_chemical_formula_weight         397.41
_chemical_melting_point          453
_chemical_name_systematic
;
3-[Benzoyl(4-methoxyphenyl)methylene]-2,3-dihydro-1H-indol-2-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0395(3)
_cell_length_b                   16.7881(5)
_cell_length_c                   14.8438(5)
_cell_measurement_reflns_used    5444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.84
_cell_volume                     1988.70(12)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0686
_diffrn_reflns_av_sigmaI/netI    .0835
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13734
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .090
_exptl_absorpt_correction_T_max  .9804
_exptl_absorpt_correction_T_min  .9699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .22
_refine_diff_density_max         .182
_refine_diff_density_min         -.203
_refine_ls_extinction_coef       .0066(12)
_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   .914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .914
_refine_ls_R_factor_all          .1123
_refine_ls_R_factor_gt           .0519
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.058P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1133
_refine_ls_wR_factor_ref         .1351
_reflns_number_gt                2603
_reflns_number_total             4857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1121.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '453K' was changed to '453' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '453K' was changed to '453' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1988.70(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012384
_cod_database_fobs_code          2012384