6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenoxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Deeb, Omar A.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o2839–; doi:10.1107/S1600536811039821

data_2232508
_publ_section_title
;
 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenoxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
;
_journal_coeditor_code           XU5341
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2839
_journal_paper_doi               10.1107/S1600536811039821
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H28 N2 O4'
_chemical_formula_moiety         'C24 H28 N2 O4'
_chemical_formula_sum            'C24 H28 N2 O4'
_chemical_formula_weight         408.48
_chemical_name_common
;
6-(3,5-dimethylbenzyl)-5-ethyl-1-(phenoxyethoxymethyl)uracil
;
_chemical_name_systematic
;
6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenoxyethoxy)methyl]-1,2,3,4-
tetrahydropyrimidine-2,4-dione
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.574(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1116(6)
_cell_length_b                   4.8211(2)
_cell_length_c                   27.5125(10)
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.25
_cell_measurement_theta_min      2.74
_cell_volume                     2134.89(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6587
_diffrn_reflns_theta_full        74.42
_diffrn_reflns_theta_max         74.42
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4115
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2940
_reflns_number_total             4115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5341.cif
_cod_data_source_block           I
_cod_original_cell_volume        2134.90(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232508
_cod_database_fobs_code          2232508