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_2021382
_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 Cl1 N1 O1'
_chemical_formula_moiety         'C14 H10 Cl1 N1 O1'
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 89.9950(10)
_cell_angle_gamma                69.0510(10)
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_cell_length_b                   13.4483(7)
_cell_length_c                   19.7967(10)
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_cell_measurement_temperature    90(2)
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_cell_measurement_theta_min      2.28
_cell_volume                     2267.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008) and Mercury (Macrae <i>et al.</i>,2008)
;
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SHELXTL (Sheldrick 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      90(2)
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_diffrn_measured_fraction_theta_max 0.982
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45213
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.223
_diffrn_reflns_theta_min         1.085
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(APEX2; Bruker, 2005)
;
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_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
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_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0520P)^2^+0.2422P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           A_LT
_cod_original_formula_sum        'C14 H10 Cl1 N1 O1'
_cod_database_code               2021382
_cod_database_fobs_code          2021382
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.951
_shelx_hkl_checksum              79614
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