2-Phenyl-8,9,10,11-tetrahydro-1-benzothieno[3,2-<i>e</i>][1,2,4]triazolo[1,5-<i>c</i>]pyrimidine
Panchamukhi, Shridhar I.; Fathima, Nikhath; Khazi, I. M.; Begum, Noor Shahina; Acta Crystallographica Section E 67 (2011) o777–o778; doi:10.1107/S1600536811007331

data_2229789
_publ_section_title
;
 2-Phenyl-8,9,10,11-tetrahydro-1-benzothieno[3,2-<i>e</i>][1,2,4]triazolo[1,5-<i>c</i>]pyrimidine
;
_journal_coeditor_code           PB2056
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o777
_journal_page_last               o778
_journal_paper_doi               10.1107/S1600536811007331
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H14 N4 S'
_chemical_formula_moiety         'C17 H14 N4 S'
_chemical_formula_sum            'C17 H14 N4 S'
_chemical_formula_weight         306.38
_chemical_name_systematic
;
2-Phenyl-8,9,10,11-tetrahydro-1-
benzothieno[3,2-<i>e</i>][1,2,4]triazolo[1,5-<i>c</i>]pyrimidine
;
_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                 111.975(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6239(16)
_cell_length_b                   20.512(4)
_cell_length_c                   8.5952(16)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.55
_cell_volume                     1410.0(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD detector'
_diffrn_measurement_method       \w
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8272
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0596
_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^)+(0.1054P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                2345
_reflns_number_total             3042
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229789
_cod_database_fobs_code          2229789