Structures and phase transition of three isomers of 1-phenylindolin-2-one derivatives: 6-chloro-1-phenylindolin-2-one, 4-chloro-1-phenylindolin-2-one and 1-(3-chlorophenyl)indolin-2-one
Wang, Bing; Fang, Qi; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015796

data_2021383
_publ_section_title
;
 Structures and phase transition of three isomers of 1-phenylindolin-2-one
 derivatives: 6-chloro-1-phenylindolin-2-one,
 4-chloro-1-phenylindolin-2-one and 1-(3-chlorophenyl)indolin-2-one
;
_journal_coeditor_code           YO3056
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015796
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C14 H10 Cl N O'
_chemical_formula_moiety         'C14 H10 Cl N O'
_chemical_formula_sum            'C14 H10 Cl N O'
_chemical_formula_weight         243.68
_chemical_name_systematic
;
6-Chloro-1-phenylindolin-2-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_length_b                   4.8842(3)
_cell_length_c                   19.9554(14)
_cell_measurement_reflns_used    5830
_cell_measurement_temperature    295(2)
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_cell_volume                     1175.33(13)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics
;
Bruker SHELXTL and Mercury (Macrae <i>et al.</i>,2008)
;
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;
Bruker SHELXTL and publCIF (Westrip, 2010)
;
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;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      295(2)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.217
_diffrn_reflns_theta_min         1.689
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
APEX2 Software Suite (Bruker, 2005)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0592P)^2^+0.1874P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1213
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2021383
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.953
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