Three 1-phenylindolin-2-one derivatives displaying different molecular dipole moments and different crystallographic symmetries
Wang, Lei; Zhang, Man; Jin, Ying-Ying; Lu, Qing; Fang, Qi; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229614026874

data_2019768
_publ_section_title
;
 Three 1-phenylindolin-2-one derivatives displaying different molecular
 dipole moments and different crystallographic symmetries
;
_journal_coeditor_code           YO3001
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614026874
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C14 H10 I N O'
_chemical_formula_moiety         'C14 H10 I N O'
_chemical_formula_sum            'C14 H10 I N O'
_chemical_formula_weight         335.13
_chemical_name_systematic
;
5-Iodo-1-phenylindolin-2-one
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.1164(3)
_cell_length_b                   13.3844(5)
_cell_length_c                   22.7824(8)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      3.04
_cell_volume                     2474.92(16)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), <i>PLATON</i> (Spek, 2009) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16830
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.5269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
APEX2 Software Suite (Bruker, 2005)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.679
_refine_ls_abs_structure_details
;
Flack (1983), 1820 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                3256
_reflns_number_total             3810
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yo3001sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     'A2 -2ac'
_cod_original_sg_symbol_H-M      'A e a 2'
_cod_database_code               2019768
_cod_database_fobs_code          2019768