Ethyl 4-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Fun, Hoong-Kun; Yeap, Chin Sing; Sujith, K. V.; Kalluraya, B.; Acta Crystallographica Section E 65 (2009) o1229–; doi:10.1107/S1600536809016365

data_2222157
_publ_section_title
;Ethyl
 4-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
;
_journal_coeditor_code           TK2442
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1229
_journal_paper_doi               10.1107/S1600536809016365
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C18 H19 Cl N4 O3'
_chemical_formula_moiety         'C18 H19 Cl N4 O3'
_chemical_formula_sum            'C18 H19 Cl N4 O3'
_chemical_formula_weight         374.82
_chemical_name_systematic
;
Ethyl 4-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-6-methyl-2-oxo-
1,2,3,4-tetrahydropyrimidine-5-carboxylate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.3940(10)
_cell_angle_beta                 99.3790(10)
_cell_angle_gamma                90.2030(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9083(2)
_cell_length_b                   10.2600(2)
_cell_length_c                   10.9075(3)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.8
_cell_measurement_theta_min      2.6
_cell_volume                     871.58(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18224
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.3283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                4355
_reflns_number_total             5048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2442.cif
_cod_data_source_block           I
_cod_database_code               2222157
_cod_database_fobs_code          2222157