3-(4-Bromophenyl)-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-<i>N</i>-[(<i>S</i>)-1-phenylethyl]propanamide
Peng, Ju-Hua; Hao, Wen-Juan; Tu, Shu-Jiang; Acta Crystallographica Section E 65 (2009) o489–; doi:10.1107/S1600536809003821

data_2221094
_publ_section_title
3-(4-Bromophenyl)-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-<i>N</i>-[(<i>S</i>)-1-phenylethyl]propanamide
_journal_coeditor_code           HK2614
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o489
_journal_paper_doi               10.1107/S1600536809003821
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H20 Br N3 O3'
_chemical_formula_moiety         'C21 H20 Br N3 O3'
_chemical_formula_sum            'C21 H20 Br N3 O3'
_chemical_formula_weight         442.31
_chemical_melting_point_gt       551
_chemical_melting_point_lt       553
_chemical_name_systematic
;3-(4-Bromophenyl)-3-(4-hydroxy-6-oxo-1,6-dihydropyrimidin-5-yl)-<i>N</i>-
[(<i>S</i>)-1-phenylethyl]propanamide
;
_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
_cell_angle_alpha                118.506(2)
_cell_angle_beta                 99.0470(10)
_cell_angle_gamma                93.0740(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1470(10)
_cell_length_b                   12.5010(14)
_cell_length_c                   13.0940(16)
_cell_measurement_reflns_used    1260
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.173
_cell_measurement_theta_min      3.097
_cell_volume                     1004.0(2)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5285
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  0.7194
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0673P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                1810
_reflns_number_total             3498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2614.cif
_cod_data_source_block           I
_cod_database_code               2221094
_cod_database_fobs_code          2221094