6-{5-Amino-3-<i>tert</i>-butyl-4-[(<i>E</i>)-(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-1,3,5-triazine-2,4(1<i>H</i>,3<i>H</i>)-dione–1-methylpyrrolidin-2-one–water (1/1/1)
Shibata, Hiroki; Mizuguchi, Jin; Acta Crystallographica Section E 66 (2010) o944–o945; doi:10.1107/S1600536810010871

data_2225723
_publ_section_title
;
 6-{5-Amino-3-<i>tert</i>-butyl-4-[(<i>E</i>)-(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-1,3,5-triazine-2,4(1<i>H</i>,3<i>H</i>)-dione--1-methylpyrrolidin-2-one--water
 (1/1/1)
;
_journal_coeditor_code           SJ2752
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o944
_journal_page_last               o945
_journal_paper_doi               10.1107/S1600536810010871
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H16 N10 O2 S, C5 H9 N O, H2 O'
_chemical_formula_moiety         'C13 H16 N10 O2 S, C5 H9 N O, H2 O'
_chemical_formula_sum            'C18 H27 N11 O4 S'
_chemical_formula_weight         493.54
_chemical_name_systematic
;
6-{5-Amino-3-<i>tert</i>-butyl-4-[(<i>E</i>)-(3-methyl-1,2,4-thiadiazol-5-
yl)diazenyl]-1<i>H</i>-pyrazol-1-yl}-1,3,5-triazine-2,4(1<i>H</i>,3<i>H</i>)-
dione--1-methylpyrrolidin-2-one--water (1/1/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.3430(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   27.8283(5)
_cell_length_b                   7.02690(10)
_cell_length_c                   23.4417(4)
_cell_measurement_reflns_used    23604
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     4582.69(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
CrystalStructure (Rigaku/MSC & Rigaku, 2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3977
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     84
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0944P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3083
_reflns_number_total             3977
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sj2752.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C18 H27 N11 O4 S '
_cod_database_code               2225723
_cod_database_fobs_code          2225723