2-(4-Bromophenyl)-5-dodecyloxy-1,3-thiazole
Gallardo, Hugo; Santos, Deise M. P. O.; Bortoluzzi, Adailton J.; Acta Crystallographica Section E 66 (2010) o2365–; doi:10.1107/S1600536810032666

data_2228186
_publ_section_title
;
 2-(4-Bromophenyl)-5-dodecyloxy-1,3-thiazole
;
_journal_coeditor_code           ZS2055
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2365
_journal_paper_doi               10.1107/S1600536810032666
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H30 Br N O S'
_chemical_formula_moiety         'C21 H30 Br N O S'
_chemical_formula_sum            'C21 H30 Br N O S'
_chemical_formula_weight         424.43
_chemical_name_systematic
;
2-(4-Bromophenyl)-5-dodecyloxy-1,3-thiazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.5070(10)
_cell_length_b                   46.999(6)
_cell_length_c                   8.3260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.53
_cell_measurement_theta_min      3.77
_cell_volume                     2124.3(5)
_computing_cell_refinement
;
SET4 in CAD-4 Software  (Enraf--Nonius, 1989)
;
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1974
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4001
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.87
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 25
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'[North <i>et al.</i> (1968) and PLATON (Spek, 2009)]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.2686
_refine_ls_R_factor_gt           0.0814
_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^)+(0.1139P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                1486
_reflns_number_total             3740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228186
_cod_database_fobs_code          2228186