1-Benzyl-5-bromoindoline-2,3-dione
Kharbach, Yassine; Kandri Rodi, Youssef; Renard, Catherine; Essassi, El Mokhtar; El Ammari, Lahcen; IUCrData 1 (2016) x160559–; doi:10.1107/S2414314616005599

data_1543063
_publ_section_title
;
 1-Benzyl-5-bromoindoline-2,3-dione
;
_journal_coeditor_code           BT4004
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160559
_journal_paper_doi               10.1107/S2414314616005599
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C15 H10 Br N O2'
_chemical_formula_moiety         'C15 H10 Br N O2'
_chemical_formula_sum            'C15 H10 Br N O2'
_chemical_formula_weight         316.15
_chemical_melting_point          427
_chemical_name_systematic
;
1-Benzyl-5-bromoindoline-2,3-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.52050(10)
_cell_length_b                   13.4538(3)
_cell_length_c                   21.0436(5)
_cell_measurement_reflns_used    4483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.434
_cell_measurement_theta_min      1.797
_cell_volume                     1279.83(5)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       '\f and \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  0.0378
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.434
_diffrn_reflns_theta_min         1.797
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.314
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1538 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.111(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.1626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                4045
_reflns_number_total             4484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4004sup1.cif
_cod_data_source_block           I
_cod_database_code               1543063
_cod_database_fobs_code          1543063
_shelx_hkl_checksum              33850
_shelx_res_checksum              37596