<i>rac</i>-Ethyl 4-hydroxy-6-(2-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)perhydropyrimidine-5-carboxylate
Song, Xiao-Ping; Li, Gong-Chun; Zhu, Feng-Xiang; Wu, Chang-Zeng; Acta Crystallographica Section E 66 (2010) o1651–; doi:10.1107/S1600536810021355

data_2226757
_publ_section_title
;
 <i>rac</i>-Ethyl
 4-hydroxy-6-(2-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)perhydropyrimidine-5-carboxylate
;
_journal_coeditor_code           ZS2042
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1651
_journal_paper_doi               10.1107/S1600536810021355
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H15 F3 N2 O5'
_chemical_formula_moiety         'C14 H15 F3 N2 O5'
_chemical_formula_sum            'C14 H15 F3 N2 O5'
_chemical_formula_weight         348.28
_chemical_name_systematic
;
<i>rac</i>-Ethyl
4-hydroxy-6-(2-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)perhydropyrimidine-
5-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.987(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0940(15)
_cell_length_b                   8.6650(10)
_cell_length_c                   14.3110(18)
_cell_measurement_reflns_used    4600
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.70
_cell_volume                     1496.1(3)
_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    '<i>CrystalStructure</i> (Rigaku, 2009)'
_computing_publication_material  '<i>CrystalStructure</i> (Rigaku, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15222
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                2461
_reflns_number_total             3558
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            zs2042.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226757
_cod_database_fobs_code          2226757