Crystal structure of 6-hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(3<i>H</i>)-one
Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher; Acta Crystallographica Section E 72 (2016) 969–971; doi:10.1107/S2056989016009075

data_2241721
_publ_section_title
;
 Crystal structure of
 6-hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(3<i>H</i>)-one
;
_journal_coeditor_code           HB7590
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              969
_journal_page_last               971
_journal_paper_doi               10.1107/S2056989016009075
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C15 H12 N4 O4'
_chemical_formula_moiety         'C15 H12 N4 O4'
_chemical_formula_sum            'C15 H12 N4 O4'
_chemical_formula_weight         312.29
_chemical_name_systematic
;
6-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(3<i>H</i>)-one
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 105.412(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1863(9)
_cell_length_b                   10.7079(8)
_cell_length_c                   11.1726(8)
_cell_measurement_reflns_used    3266
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      3.46
_cell_volume                     1405.48(19)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos, Gemini CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7121
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         3.457
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0582P)^2^+0.1493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2311
_reflns_number_total             3113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7590sup1.cif
_cod_data_source_block           I
_cod_database_code               2241721
_cod_database_fobs_code          2241721
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              66448
_shelx_res_checksum              74031
_shelxl_version_number           2.014