5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dimethyl-1<i>H</i>-chromeno[2,3-<i>d</i>]pyrimidine-2,4(3<i>H</i>,5<i>H</i>)-dione 3.5-hydrate
Roy, Subhadip; Das, Subrata; Acta Crystallographica Section E 69 (2013) o974–o975; doi:10.1107/S1600536813013986

data_2237846
_publ_section_title
;
 5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dimethyl-1<i>H</i>-chromeno[2,3-<i>d</i>]pyrimidine-2,4(3<i>H</i>,5<i>H</i>)-dione
 3.5-hydrate
;
_journal_coeditor_code           GO2089
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o974
_journal_page_last               o975
_journal_paper_doi               10.1107/S1600536813013986
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H19 N5 O5, 3.5H2 O'
_chemical_formula_moiety         'C19 H19 N5 O5, 3.5(H2 O)'
_chemical_formula_sum            'C19 H26 N5 O8.5'
_chemical_formula_weight         460.45
_chemical_name_systematic
'5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dimethyl-1<i>H</i>-chromeno[2,3-<i>d</i>]pyrimidine-2,4(3<i>H</i>,5<i>H</i>)-dione 3.5-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.860(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.993(4)
_cell_length_b                   7.9105(6)
_cell_length_c                   21.458(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4415.2(12)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution
;
OLEX.SOLVE (Bourhis <i>et al.</i>, 2013)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9327
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         2.755
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.246
_refine_ls_extinction_coef       0.0029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0370P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                2538
_reflns_number_total             4554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            go2089.cif
_cod_data_source_block           I
_cod_original_cell_volume        4415.3(10)
_cod_original_formula_sum        'C19 H26 N5 O8.50'
_cod_database_code               2237846
_cod_database_fobs_code          2237846
_shelx_hkl_checksum              46185
_shelx_res_checksum              27647
_shelxl_version_number           20.13