Ethyl 5-[6-(furan-2-yl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazol-3-yl]-2,6-dimethylnicotinate
Lu, Dongliang; Zhang, Min; Song, Liping; Tan, Qiwen; Shao, Min; Acta Crystallographica Section E 64 (2008) o80–o81; doi:10.1107/S1600536807061144

data_2216886
_publ_section_title
;Ethyl
 5-[6-(furan-2-yl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazol-3-yl]-2,6-dimethylnicotinate
;
_journal_coeditor_code           AV3123
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o80
_journal_page_last               o81
_journal_paper_doi               10.1107/S1600536807061144
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H15 N5 O3 S'
_chemical_formula_moiety         'C17 H15 N5 O3 S'
_chemical_formula_sum            'C17 H15 N5 O3 S'
_chemical_formula_weight         369.40
_chemical_name_systematic
;
Ethyl 5-[6-(furan-2-yl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-
2,6-dimethylnicotinate
;
_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           SHELXL97
_cell_angle_alpha                66.699(5)
_cell_angle_beta                 73.683(5)
_cell_angle_gamma                80.998(5)
_cell_formula_units_Z            2
_cell_length_a                   8.094(4)
_cell_length_b                   10.535(5)
_cell_length_c                   10.996(5)
_cell_measurement_reflns_used    2601
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.35
_cell_volume                     825.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4297
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.9353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0502P)^2^+0.2861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                2531
_reflns_number_total             2860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3123.cif
_cod_data_source_block           I
_cod_database_code               2216886
_cod_database_fobs_code          2216886