4-Hydroxy-6-[(4-hydroxy-1-oxo-1,2-dihydrophthalazin-6-yl)carbonyl]phthalazin-1(2<i>H</i>)-one
Zhou, Rui-Sha; Song, Jiang-Feng; Acta Crystallographica Section E 65 (2009) o3050–; doi:10.1107/S1600536809046509

data_2224332
_publ_section_title
4-Hydroxy-6-[(4-hydroxy-1-oxo-1,2-dihydrophthalazin-6-yl)carbonyl]phthalazin-1(2<i>H</i>)-one
_journal_coeditor_code           JH2110
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3050
_journal_paper_doi               10.1107/S1600536809046509
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H10 N4 O5'
_chemical_formula_moiety         'C17 H10 N4 O5'
_chemical_formula_sum            'C17 H10 N4 O5'
_chemical_formula_weight         350.29
_chemical_name_systematic
;
4-Hydroxy-6-[(4-hydroxy-1-oxo-1,2-dihydrophthalazin-6-yl)carbonyl]phthalazin-
1(2<i>H</i>)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.718(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.576(3)
_cell_length_b                   10.511(3)
_cell_length_c                   12.274(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.71
_cell_volume                     1387.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3800
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                774
_reflns_number_total             1370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2110.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224332
_cod_database_fobs_code          2224332