2-(2-Bromoethyl)isoindoline-1,3-dione
Sun, Xiao-Qiang; An, Dong; Shao, Ying; Acta Crystallographica Section E 67 (2011) o2832–; doi:10.1107/S1600536811039808

data_2232265
_publ_section_title
;
 2-(2-Bromoethyl)isoindoline-1,3-dione
;
_journal_coeditor_code           HB6417
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2832
_journal_paper_doi               10.1107/S1600536811039808
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C10 H8 Br N O2'
_chemical_formula_moiety         'C10 H8 Br N O2'
_chemical_formula_sum            'C10 H8 Br N O2'
_chemical_formula_weight         254.08
_chemical_melting_point          356.0(3)
_chemical_name_common            2-(2-bromoethyl)isoindoline-1,3-dione
_chemical_name_systematic
;
2-(2-Bromoethyl)isoindoline-1,3-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.001(6)
_cell_angle_beta                 96.164(5)
_cell_angle_gamma                102.259(6)
_cell_formula_units_Z            6
_cell_length_a                   8.575(2)
_cell_length_b                   11.067(3)
_cell_length_c                   16.333(5)
_cell_measurement_reflns_used    3260
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.46
_cell_volume                     1480.0(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.136
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1033P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                3241
_reflns_number_total             5043
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6417.cif
_cod_data_source_block           I
_cod_original_cell_volume        1480.2(7)
_cod_database_code               2232265
_cod_database_fobs_code          2232265