(<i>E</i>)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione: crystal structure and Hirshfeld surface analysis
Soto-Monsalve, Mónica; Romero, Elkin L.; Zuluaga, Fabio; Chaur, Manuel N.; D'Vries, Richard F.; Acta Crystallographica Section E 73 (2017) 1197–1201; doi:10.1107/S2056989017010374

data_2242107
_publ_section_title
;
 (<i>E</i>)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7681
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1197
_journal_page_last               1201
_journal_paper_doi               10.1107/S2056989017010374
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C18 H20 N2 O7'
_chemical_formula_moiety         'C18 H20 N2 O7'
_chemical_formula_sum            'C18 H20 N2 O7'
_chemical_formula_weight         376.36
_chemical_name_systematic
(<i>E</i>)-5-[1-Hydroxy-3-(3,4,5-trimethoxyphenyl)allylidene]-1,3-dimethylpyrimidine-2,4,6-trione
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.5200(10)
_cell_angle_beta                 98.4220(10)
_cell_angle_gamma                98.9090(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9989(3)
_cell_length_b                   8.0659(3)
_cell_length_c                   14.6533(5)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.63
_cell_volume                     887.04(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
Mercury (Macrae <i>et al.</i>,  2008) and
<i>CrystalExplorer</i> (McKinnon <i>et al.</i>,  2004)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26167
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_min         1.463
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          1.071
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.282
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.2330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                3176
_reflns_number_total             3626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7681sup1.cif
_cod_data_source_block           I
_cod_database_code               2242107
_cod_database_fobs_code          2242107
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              38108
_shelx_res_checksum              42147