Crystal Structure of Dihydro-1,3,5,5-tetramethyl-2-(1-phenylethylidene)-4,6(1H,5H)-pyrimidinedione
TAKECHI, Haruko; KUBO, Kanji; TAKAHASHI, Hajime; MATSUMOTO, Taisuke; X-ray Structure Analysis Online 26 (2010) 77–; doi:10.2116/xraystruct.26.77

data_1551772
_publ_section_title
;
 Crystal Structure of
 Dihydro-1,3,5,5-tetramethyl-2-(1-phenylethylidene)-4,6(1H,5H)-pyrimidinedione
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              77
_journal_paper_doi               10.2116/xraystruct.26.77
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C16 H20 N2 O2 '
_chemical_formula_sum            'C16 H20 N2 O2'
_chemical_formula_weight         272.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.154(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.294(4)
_cell_length_b                   6.9869(18)
_cell_length_c                   15.239(4)
_cell_measurement_reflns_used    16450
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     1461.7(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2002
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17874
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2644
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0020Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                2043
_reflns_number_total             2644
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            26_77_1.cif
_cod_data_source_block           '_kk0508j'
_cod_original_cell_volume        1461.7(6)
_cod_original_formula_sum        'C16 H20 N2 O2 '
_cod_database_code               1551772