Imine-tautomers of aminothiazole derivatives: intriguing aspects of chemical reactivities
Phukan, Nithi; Baruah, Jubaraj B.; CrystEngComm 18 (2016) 3877–; doi:10.1039/C6CE00676K

data_7224971
_publ_section_title
;
 Imine-tautomers of aminothiazole derivatives: intriguing aspects of
 chemical reactivities
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3877
_journal_paper_doi               10.1039/C6CE00676K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C11 H9 Br N4 O3 S, C2 H6 O S'
_chemical_formula_sum            'C13 H15 Br N4 O4 S2'
_chemical_formula_weight         435.31
_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
;
2016-01-04 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                66.570(4)
_cell_angle_beta                 80.387(5)
_cell_angle_gamma                65.245(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2653(7)
_cell_length_b                   10.2683(7)
_cell_length_c                   11.4407(8)
_cell_measurement_reflns_used    1534
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.82
_cell_measurement_theta_min      2.63
_cell_volume                     906.93(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13108
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      3.545
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0000P)^2^+1.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                1699
_reflns_number_total             3255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00676k2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224966--7224975.cif.
;
_cod_original_cell_volume        906.93(11)
_cod_database_code               7224971