4-Phenyl-6,7,8,9-tetrahydro-[1]benzothieno[3,2-<i>e</i>][1,2,4]triazolo[4,3-<i>a</i>]pyrimidin-5(4<i>H</i>)-one
Velavan, R.; Sivakumar, K.; Pathak, U. S.; Jain, K. S.; Singh, S.; Fun, H.-K.; Acta Crystallographica Section C 51 (1995) 2092–2094; doi:10.1107/S0108270195005129

data_2004034
_publ_section_title
4-Phenyl-6,7,8,9-tetrahydro-[1]benzothieno[3,2-<i>e</i>][1,2,4]triazolo[4,3-<i>a</i>]pyrimidin-5(4<i>H</i>)-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2092
_journal_page_last               2094
_journal_paper_doi               10.1107/S0108270195005129
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H14 N4 O S'
_chemical_formula_weight         322.38
_chemical_name_systematic
;
4-phenyl-6,7,8,9-tetrahydro-[1,2,4]triazolo-[4,3-a]thieno[3,2-e]pyrimidin-
5(4H)-one.
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.668(1)
_cell_length_b                   14.687(2)
_cell_length_c                   18.820(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     2948.7(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3270
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       'rectangular slabs'
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0582P)^2^ + 0.1938P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0996
_refine_ls_wR_factor_obs         0.0938
_reflns_number_observed          2034
_reflns_number_total             2560
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1178.cif
_cod_data_source_block           lmxc1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (44
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C17 H14 N4 O1 S1'
_cod_database_code               2004034