5-Bromo-4-(3,4-dimethoxyphenyl)thiazol-2-amine
Ghabbour, Hazem A.; Chia, Tze Shyang; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o1631–o1632; doi:10.1107/S1600536812019320

data_2235102
_publ_section_title
;
 5-Bromo-4-(3,4-dimethoxyphenyl)thiazol-2-amine
;
_journal_coeditor_code           IS5132
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1631
_journal_page_last               o1632
_journal_paper_doi               10.1107/S1600536812019320
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H11 Br N2 O2 S'
_chemical_formula_moiety         'C11 H11 Br N2 O2 S'
_chemical_formula_sum            'C11 H11 Br N2 O2 S'
_chemical_formula_weight         315.19
_chemical_name_systematic
;
5-Bromo-4-(3,4-dimethoxyphenyl)thiazol-2-amine
;
_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                86.571(2)
_cell_angle_beta                 77.633(2)
_cell_angle_gamma                85.330(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4873(2)
_cell_length_b                   8.0359(2)
_cell_length_c                   10.6428(3)
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      35.54
_cell_measurement_theta_min      2.55
_cell_volume                     622.82(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10861
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.458
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.3046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.1359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1888
_reflns_number_total             2121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5132.cif
_cod_data_source_block           I
_cod_database_code               2235102
_cod_database_fobs_code          2235102