5-Bromo-1-octylindoline-2,3-dione
Kharbach, Yassine; Kandri Rodi, Youssef; Capet, Frédéric; Essassi, El Mokhtar; El Ammari, Lahcen; IUCrData 1 (2016) x160371–; doi:10.1107/S2414314616003710

data_1542879
_publ_section_title
;
 5-Bromo-1-octylindoline-2,3-dione
;
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160371
_journal_paper_doi               10.1107/S2414314616003710
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H20 Br N O2'
_chemical_formula_moiety         'C16 H20 Br N O2'
_chemical_formula_sum            'C16 H20 Br N O2'
_chemical_formula_weight         338.24
_chemical_name_systematic
;
5-Bromo-1-octylindoline-2,3-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.663(3)
_cell_angle_beta                 90.728(3)
_cell_angle_gamma                95.393(3)
_cell_formula_units_Z            4
_cell_length_a                   4.5284(2)
_cell_length_b                   13.2044(6)
_cell_length_c                   25.9133(11)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.288
_cell_measurement_theta_min      1.560
_cell_volume                     1531.77(12)
_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
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0348
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32458
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    2.685
_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    1.467
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                6054
_reflns_number_total             7501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4002sup1.cif
_cod_data_source_block           I
_cod_database_code               1542879
_cod_database_fobs_code          1542879
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.775
_shelx_hkl_checksum              7099
_shelx_res_checksum              73574