5-Chloro-3-hydroxy-2,2-dimethyl-2,3-dihydroquinazolin-4(1<i>H</i>)-one: supramolecular aggregation through a two-dimensional network of N—H···O and O—H···O interactions
Nagarajan Vembu; Elinor C. Spencer; Jean Lee; John G. Kelly; Kevin B. Nolan; Marc Devocelle; Acta Crystallographica Section E 62 (2006) o5003–o5005; doi:10.1107/S1600536806040852

data_2211206
_publ_section_title
;
 5-Chloro-3-hydroxy-2,2-dimethyl-2,3-dihydroquinazolin-4(1<i>H</i>)-one:
 supramolecular aggregation through a two-dimensional network of
 N---H&#x00B7;&#x00B7;&#x00B7;O and O---H&#x00B7;&#x00B7;&#x00B7;O
 interactions
;
_journal_coeditor_code           SJ2138
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5003
_journal_page_last               o5005
_journal_paper_doi               10.1107/S1600536806040852
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H11 Cl N2 O2'
_chemical_formula_moiety         'C10 H11 Cl N2 O2'
_chemical_formula_sum            'C10 H11 Cl N2 O2'
_chemical_formula_weight         226.66
_chemical_name_common            Chlorohydroxydimethyldihydroquinazolinone
_chemical_name_systematic
;
5-Chloro-3-hydroxy-2,2-dimethylquinazolin-4(1H)-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7070(5)
_cell_length_b                   12.7121(7)
_cell_length_c                   16.4203(8)
_cell_measurement_reflns_used    2345
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.253
_cell_measurement_theta_min      2.479
_cell_volume                     2026.21(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area-detector'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12430
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         1996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.6859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                1507
_reflns_number_total             1996
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2138.cif
_cod_data_source_block           I
_cod_database_code               2211206
_cod_database_fobs_code          2211206