5-Bromo-1-methylindoline-2,3-dione
Kharbach, Yassine; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; El Ammari, Lahcen; IUCrData 1 (2016) x160792–; doi:10.1107/S2414314616007926

data_1543457
_publ_section_title
;
 5-Bromo-1-methylindoline-2,3-dione
;
_journal_coeditor_code           SJ4033
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160792
_journal_paper_doi               10.1107/S2414314616007926
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C9 H6 Br N O2'
_chemical_formula_moiety         'C9 H6 Br N O2'
_chemical_formula_sum            'C9 H6 Br N O2'
_chemical_formula_weight         240.06
_chemical_name_systematic
;
5-Bromo-1-methylindoline-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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.06340(10)
_cell_length_b                   11.9235(3)
_cell_length_c                   18.0978(5)
_cell_measurement_reflns_used    2022
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.877
_cell_measurement_theta_min      3.417
_cell_volume                     871.76(4)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (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, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9696
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         3.417
_exptl_absorpt_coefficient_mu    4.676
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       sheet
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0386P)^2^+0.9585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                1606
_reflns_number_total             2022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4033sup1.cif
_cod_data_source_block           I
_cod_database_code               1543457
_cod_database_fobs_code          1543457
_shelx_estimated_absorpt_t_min   0.177
_shelx_estimated_absorpt_t_max   0.865
_shelx_hkl_checksum              8572
_shelx_res_checksum              90791