2-Phenoxy-1,2,4-triazolo[1,5-<i>a</i>]quinazolin-5(4<i>H</i>)-one
Al-Salahi, Rashad; Nabih, Lolak; Al-Omar, Mohamed; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o1808–; doi:10.1107/S1600536812021782

data_2234940
_publ_section_title
;
 2-Phenoxy-1,2,4-triazolo[1,5-<i>a</i>]quinazolin-5(4<i>H</i>)-one
;
_journal_coeditor_code           BT5917
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1808
_journal_paper_doi               10.1107/S1600536812021782
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H10 N4 O2'
_chemical_formula_moiety         'C15 H10 N4 O2'
_chemical_formula_sum            'C15 H10 N4 O2'
_chemical_formula_weight         278.27
_chemical_name_systematic
;
2-Phenoxy-1,2,4-triazolo[1,5-<i>a</i>]quinazolin-5(4<i>H</i>)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.087(4)
_cell_angle_beta                 86.623(4)
_cell_angle_gamma                89.284(4)
_cell_formula_units_Z            2
_cell_length_a                   5.6985(2)
_cell_length_b                   8.4328(4)
_cell_length_c                   13.4322(7)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      76.8367
_cell_measurement_theta_min      5.4504
_cell_volume                     619.66(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10219
_diffrn_reflns_theta_full        77.04
_diffrn_reflns_theta_max         77.04
_diffrn_reflns_theta_min         5.45
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.1010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2408
_reflns_number_total             2570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5917.cif
_cod_data_source_block           I
_cod_database_code               2234940
_cod_database_fobs_code          2234940