<i>rac</i>-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
Zhang, Jian-Li; Wang, Hong-Sheng; Niu, Yu-Jiao; Zhu, Feng-Xiang; Acta Crystallographica Section E 66 (2010) o2932–o2933; doi:10.1107/S1600536810041589

data_2227428
_publ_section_title
;
 <i>rac</i>-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one
 monohydrate
;
_journal_coeditor_code           FJ2348
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2932
_journal_page_last               o2933
_journal_paper_doi               10.1107/S1600536810041589
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H12 F3 N3 O5 S, H2 O'
_chemical_formula_moiety         'C16 H12 F3 N3 O5 S, H2 O'
_chemical_formula_sum            'C16 H14 F3 N3 O6 S'
_chemical_formula_weight         433.36
_chemical_name_systematic
;
<i>rac</i>-6-Hydroxy-4-(4-nitrophenyl)-5-(2-thienylcarbonyl)-6-
(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1640(13)
_cell_length_b                   9.1360(10)
_cell_length_c                   27.459(3)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.60
_cell_volume                     3553.3(6)
_computing_cell_refinement
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34133
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrystalClear-SM Expert</i>; Rigaku, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.272
_refine_ls_abs_structure_details 'Flack (1983), 3539 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                7466
_reflns_number_total             7861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2348.cif
_cod_data_source_block           I
_cod_database_code               2227428
_cod_database_fobs_code          2227428