3-Methyl-4-(7-methylthiazolo[3,2-<i>a</i>]pyrimidin-5-yl)-2-phenyl-1<i>H</i>-pyrazol-5-one dihydrate
Djerrari, B.; Essassi, E. M.; Fifani, J.; Pierrot, M.; Acta Crystallographica Section E 57 (2001) o500–o501; doi:10.1107/S1600536801007140

data_2200360
_publ_section_title
;3-Methyl-4-(7-methylthiazolo[3,2-<i>a</i>]pyrimidin-5-yl)-2-phenyl-1<i>H</i>-pyrazol-5-one
 dihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o500
_journal_page_last               o501
_journal_paper_doi               10.1107/S1600536801007140
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C17 H14 N4 O S, 2H2 O'
_chemical_formula_moiety         'C17 H14 N4 O S, 2H2 O'
_chemical_formula_sum            'C17 H18 N4 O3 S'
_chemical_formula_weight         358.42
_chemical_name_systematic
;
3-Methyl-4-(7-methylthiazolo[3,2-a]pyrimidin-5-yl)-2-phenyl-1H-pyrazol-5-one
dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   10.0535(2)
_cell_length_b                   10.9029(3)
_cell_length_c                   15.4808(5)
_cell_measurement_reflns_used    11.974
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      1
_cell_volume                     1696.89(8)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  maXus
_computing_structure_refinement  'maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1851
_diffrn_reflns_theta_max         25.38
_exptl_absorpt_coefficient_mu    .216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            rouge
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisme
_exptl_crystal_F_000             752
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .41
_refine_diff_density_min         -.81
_refine_ls_goodness_of_fit_all   1.857
_refine_ls_goodness_of_fit_ref   1.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1726
_refine_ls_R_factor_all          .056
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1 /[\s^2^(Fo^2^) + 0.03Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .074
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                1726
_reflns_number_total             1759
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
24 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C17 H18 N4 O3 S '
_cod_database_code               2200360
_cod_database_fobs_code          2200360