Crystal structure of 6-chloro-5-(2-chloroethyl)-3-(propan-2-ylidene)indolin-2-one
Roopashree, K. R.; Meti, Gangadhar Y.; Kamble, Ravindra R.; Devarajegowda, H. C.; Acta Crystallographica Section E 71 (2015) o592–o593; doi:10.1107/S2056989015012268

data_2240942
_publ_section_title
;
 Crystal structure of
 6-chloro-5-(2-chloroethyl)-3-(propan-2-ylidene)indolin-2-one
;
_journal_coeditor_code           SU5151
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o592
_journal_page_last               o593
_journal_paper_doi               10.1107/S2056989015012268
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H13 Cl2 N O'
_chemical_formula_moiety         'C13 H13 Cl2 N O'
_chemical_formula_sum            'C13 H13 Cl2 N O'
_chemical_formula_weight         270.14
_chemical_name_systematic
;
6-Chloro-5-(2-chloroethyl)-3-(propan-2-ylidene)indolin-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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                101.136(6)
_cell_angle_beta                 97.799(7)
_cell_angle_gamma                98.783(6)
_cell_formula_units_Z            2
_cell_length_a                   8.1079(10)
_cell_length_b                   8.8699(10)
_cell_length_c                   9.1714(12)
_cell_measurement_reflns_used    2227
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      2.297
_cell_volume                     630.22(14)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\w and \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  0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.552
_diffrn_reflns_theta_min         2.297
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       Plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0793P)^2^+0.0329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                4112
_reflns_number_total             7740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5151sup1.cif
_cod_data_source_block           I
_cod_database_code               2240942
_shelx_hkl_checksum              19853
_shelx_res_checksum              58013
_shelxl_version_number           2014/6
_cod_database_fobs_code 2240942