1-(3-Bromopropyl)indoline-2,3-dione
Qachchachi, Fatima Zahrae; Kandri Rodi, Youssef; Haoudi, Amal; Essassi, El Mokhtar; Capet, Frédéric; Zouihri, Hafid; IUCrData 1 (2016) x160593–; doi:10.1107/S2414314616005939

data_1543132
_publ_section_title
;
 1-(3-Bromopropyl)indoline-2,3-dione
;
_journal_coeditor_code           HB4036
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160593
_journal_paper_doi               10.1107/S2414314616005939
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C11 H10 Br N O2'
_chemical_formula_moiety         'C11 H10 Br N O2'
_chemical_formula_sum            'C11 H10 Br N O2'
_chemical_formula_weight         268.11
_chemical_name_systematic
;
1-(3-Bromopropyl)indoline-2,3-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 93.8300(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7113(2)
_cell_length_b                   8.1375(2)
_cell_length_c                   17.8089(4)
_cell_measurement_reflns_used    9592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.29
_cell_volume                     1115.03(5)
_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(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39739
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.647
_exptl_absorpt_coefficient_mu    3.665
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       'irregular parallelepiped'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.238
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.988
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+1.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                2360
_reflns_number_total             3393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4036sup1.cif
_cod_data_source_block           I
_cod_database_code               1543132
_cod_database_fobs_code          1543132
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.476
_shelx_hkl_checksum              15614
_shelx_res_checksum              97193
_shelxl_version_number           2.014