1-Benzyl-5-chloroindoline-2,3-dione
Tribak, Zineb; Kandri Rodi, Youssef; Haoudi, Amal; Essassi, El Mokhtar; Capet, Frédéric; Zouihri, Hafid; IUCrData 1 (2016) x160854–; doi:10.1107/S2414314616008543

data_1543473
_publ_section_title
;
 1-Benzyl-5-chloroindoline-2,3-dione
;
_journal_coeditor_code           HB4051
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x160854
_journal_paper_doi               10.1107/S2414314616008543
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H10 Cl N O2'
_chemical_formula_moiety         'C15 H10 Cl N O2'
_chemical_formula_sum            'C15 H10 Cl N O2'
_chemical_formula_weight         271.69
_chemical_name_systematic
;
1-Benzyl-5-chloroindoline-2,3-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.870(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.4576(2)
_cell_length_b                   27.6646(11)
_cell_length_c                   20.9530(8)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.41
_cell_volume                     2577.98(18)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44717
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.414
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0466P)^2^+0.6966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                4206
_reflns_number_total             6252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4051sup1.cif
_cod_data_source_block           I
_cod_database_code               1543473
_cod_database_fobs_code          1543473
_shelx_hkl_checksum              39615
_shelx_res_checksum              10383