<i>N</i>-(2-Bromothiazol-5-ylmethyl)phthalimide
Li, Jiang-Tao; Wang, Jing-Kang; Zhou, Li-Na; Acta Crystallographica Section E 62 (2006) o2327–o2328; doi:10.1107/S1600536806017260

data_2209336
_publ_section_title
;
 <i>N</i>-(2-Bromothiazol-5-ylmethyl)phthalimide
;
_journal_coeditor_code           WK2010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2327
_journal_page_last               o2328
_journal_paper_doi               10.1107/S1600536806017260
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H7 Br1 N2 O2 S1'
_chemical_formula_moiety         'C12 H7 Br1 N2 O2 S1'
_chemical_formula_sum            'C12 H7 Br N2 O2 S'
_chemical_formula_weight         323.17
_chemical_name_systematic
;
N-(2-Bromothiazol-5-ylmethyl-phthalimide
;
_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                108.16(3)
_cell_angle_beta                 93.79(3)
_cell_angle_gamma                96.41(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3539(15)
_cell_length_b                   8.6315(17)
_cell_length_c                   9.794(2)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.49
_cell_volume                     583.7(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\f? \w?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4808
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.2435
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.2605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                2047
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2010.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H7 Br1 N2 O2 S1'
_cod_database_code               2209336
_cod_database_fobs_code          2209336