4-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-6(5<i>H</i>)-one dihydrate
Yamuna, Thammarse S.; Jasinski, Jerry P.; Anderson, Brian J.; Yathirajan, H.S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1707–o1708; doi:10.1107/S1600536813028900

data_2238708
_publ_section_title
;
 4-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-6(5<i>H</i>)-one
 dihydrate
;
_journal_coeditor_code           BT6940
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1707
_journal_page_last               o1708
_journal_paper_doi               10.1107/S1600536813028900
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H12 N4 O4, 2H2 O'
_chemical_formula_moiety         'C15 H12 N4 O4, 2(H2 O)'
_chemical_formula_sum            'C15 H16 N4 O6'
_chemical_formula_weight         348.32
_chemical_name_systematic
;
4-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-6(5<i>H</i>)-one dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.832(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5817(3)
_cell_length_b                   13.9439(3)
_cell_length_c                   12.4804(4)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3065
_cell_measurement_theta_min      3.1667
_cell_volume                     1568.57(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9840
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.456
_diffrn_reflns_theta_min         4.907
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       irregular
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
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_refine_diff_density_min         -0.259
_refine_ls_extinction_coef       0.0118(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2012 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0697P)^2^+0.4106P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                2789
_reflns_number_total             3070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6940.cif
_cod_data_source_block           I
_cod_original_cell_volume        1568.55(8)
_cod_database_code               2238708