2-Hydroxyisoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
Ishikawa, Yoshinobu; Matsuo, Soichiro; Acta Crystallographica Section E 69 (2013) o1312–; doi:10.1107/S1600536813019843

data_2238349
_publ_section_title
;
 2-Hydroxyisoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
;
_journal_coeditor_code           GK2583
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1312
_journal_paper_doi               10.1107/S1600536813019843
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H7 N O3'
_chemical_formula_moiety         'C9 H7 N O3'
_chemical_formula_sum            'C9 H7 N O3'
_chemical_formula_weight         177.16
_chemical_name_systematic
;
2-Hydroxyisoquinoline-1,3(2<i>H</i>,4<i>H</i>)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.19(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.336(5)
_cell_length_b                   8.666(4)
_cell_length_c                   7.052(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.01
_cell_measurement_theta_min      14.92
_cell_volume                     730.9(9)
_computing_cell_refinement
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_collection
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_data_reduction
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3873
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        -0.504
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1650
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.2377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1484
_reflns_number_total             1650
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            gk2583.cif
_cod_data_source_block           I
_cod_original_cell_volume        730.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238349
_cod_database_fobs_code          2238349