<i>N</i>-Cyclopentyl-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-3-<i>p</i>-tolylpropanamide
Wang, Xing-Han; Hao, Wen-Juan; Tu, Shu-Jiang; Acta Crystallographica Section E 65 (2009) o488–; doi:10.1107/S1600536809001391

data_2221093
_publ_section_title
<i>N</i>-Cyclopentyl-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-3-<i>p</i>-tolylpropanamide
_journal_coeditor_code           HK2612
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o488
_journal_paper_doi               10.1107/S1600536809001391
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H23 N3 O3'
_chemical_formula_moiety         'C19 H23 N3 O3'
_chemical_formula_sum            'C19 H23 N3 O3'
_chemical_formula_weight         341.40
_chemical_melting_point_gt       547
_chemical_melting_point_lt       549
_chemical_name_systematic
;
<i>N</i>-Cyclopentyl-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-
3-<i>p</i>-tolylpropanamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.022(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6798(10)
_cell_length_b                   14.8279(16)
_cell_length_c                   11.8422(12)
_cell_measurement_reflns_used    2142
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.299
_cell_measurement_theta_min      2.365
_cell_volume                     1858.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9104
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          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^)+(0.0557P)^2^+0.3901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                1965
_reflns_number_total             3262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2612.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221093
_cod_database_fobs_code          2221093