Crystal structure of 5,5-bis(4-methylbenzyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione monohydrate
Ravi Kiran, Bhaskarachar; Suchetan, Parameshwar Adimule; Amar, Hosamani; Vijayakumar, Giriyapura R.; Acta Crystallographica Section E 71 (2015) 19–21; doi:10.1107/S205698901402619X

data_2240270
_publ_section_title
;
 Crystal structure of
 5,5-bis(4-methylbenzyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
 monohydrate
;
_journal_coeditor_code           CV5478
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              19
_journal_page_last               21
_journal_paper_doi               10.1107/S205698901402619X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H20 N2 O3, H2 O'
_chemical_formula_moiety         'C20 H20 N2 O3, H2 O'
_chemical_formula_sum            'C20 H22 N2 O4'
_chemical_formula_weight         354.40
_chemical_melting_point          443
_chemical_name_systematic
;
5,5-Bis(4-methylbenzyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
monohydrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0920(17)
_cell_length_b                   19.198(3)
_cell_length_c                   15.827(2)
_cell_measurement_reflns_used    138
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     3978.0(10)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61392
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  2
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.137
_refine_ls_abs_structure_details
;
Flack (1983), 4587 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4909
_reflns_number_total             8543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5478sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3978.1(9)
_cod_database_code               2240270
_cod_database_fobs_code          2240270