5-Bromo-1-nonylindoline-2,3-dione
Kharbach, Yassine; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; El Ammari, Lahcen; IUCrData 1 (2016) x160791–; doi:10.1107/S2414314616007914

data_1543349
_publ_section_title
;
 5-Bromo-1-nonylindoline-2,3-dione
;
_journal_coeditor_code           SU4049
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160791
_journal_paper_doi               10.1107/S2414314616007914
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H22 Br N O2'
_chemical_formula_moiety         'C17 H22 Br N O2'
_chemical_formula_sum            'C17 H22 Br N O2'
_chemical_formula_weight         352.26
_chemical_name_systematic
;
5-Bromo-1-nonylindoline-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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.206(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8428(2)
_cell_length_b                   31.7181(14)
_cell_length_c                   10.7171(5)
_cell_measurement_reflns_used    4532
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.574
_cell_measurement_theta_min      1.284
_cell_volume                     1614.81(12)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0300
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33463
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.284
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0246P)^2^+0.8548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                4029
_reflns_number_total             4532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4049sup1.cif
_cod_data_source_block           I
_cod_database_code               1543349
_cod_database_fobs_code          1543349
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.842
_shelx_hkl_checksum              11931
_shelx_res_checksum              80655