Isolated molecules in 2-ethylsulfanyl-7-methyl-4-(4-methylphenyl)pyrazolo[1,5-<i>a</i>][1,3,5]triazine and hydrogen-bonded sheets of <i>R</i>~2~^2^(10), <i>R</i>~2~^2^(16), <i>R</i>~4~^4^(22) and <i>R</i>~4~^4^(24) rings in 2-ethylsulfanyl-7-methyl-4-(4-nitrophenyl)pyrazolo[1,5-<i>a</i>][1,3,5]triazine
Insuasty, Henry; Estrada, Martin; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 62 (2006) o122–o124; doi:10.1107/S0108270106002952

data_2014402
_publ_section_title
;Isolated molecules in
 2-ethylsulfanyl-7-methyl-4-(4-methylphenyl)pyrazolo[1,5-<i>a</i>][1,3,5]triazine
 and hydrogen-bonded sheets of <i>R</i>~2~^2^(10), <i>R</i>~2~^2^(16),
 <i>R</i>~4~^4^(22) and <i>R</i>~4~^4^(24) rings in
 2-ethylsulfanyl-7-methyl-4-(4-nitrophenyl)pyrazolo[1,5-<i>a</i>][1,3,5]triazine
;
_journal_coeditor_code           SK1896
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o122
_journal_page_last               o124
_journal_paper_doi               10.1107/S0108270106002952
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H13 N5 O2 S'
_chemical_formula_moiety         'C14 H13 N5 O2 S'
_chemical_formula_sum            'C14 H13 N5 O2 S'
_chemical_formula_weight         315.35
_chemical_name_systematic
;
2-ethylsulfanyl-7-methyl-4-(4-nitrophenyl)pyrazolo[1,5-a][1,3,5]triazine
;
_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
_cell_angle_alpha                68.7710(17)
_cell_angle_beta                 85.792(2)
_cell_angle_gamma                72.214(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9401(2)
_cell_length_b                   8.8642(3)
_cell_length_c                   11.3717(4)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.22
_cell_volume                     709.77(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR91 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16065
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.2934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                2475
_reflns_number_total             3255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1896.cif
_cod_data_source_block           II
_cod_database_code               2014402
_cod_database_fobs_code          2014402