Solvent and anion facilitated conformational changes in benzylamine substituted thiazolamine
Phukan, Nithi; Baruah, Jubaraj B.; New J. Chem. 40 (2016) 6899–; doi:10.1039/C6NJ00154H

data_7055614
_publ_section_title
;
 Solvent and anion facilitated conformational changes in benzylamine
 substituted thiazolamine
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6899
_journal_paper_doi               10.1039/C6NJ00154H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C16 H20 N4 S2, 2(Br), 2(H2 O)'
_chemical_formula_sum            'C16 H24 Br2 N4 O2 S2'
_chemical_formula_weight         528.31
_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
_audit_update_record
;
2016-04-25 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                73.216(4)
_cell_angle_beta                 85.375(5)
_cell_angle_gamma                74.943(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5072(6)
_cell_length_b                   8.4305(7)
_cell_length_c                   9.1386(7)
_cell_measurement_reflns_used    3157
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.97
_cell_volume                     534.72(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6700
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    4.003
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1900
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                1593
_reflns_number_total             1900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00154h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055612--7055616.cif.'
_cod_original_cell_volume        534.72(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055614