4-(4-{[(2-Phenylquinazolin-4-yl)oxy]methyl}-1<i>H</i>-1,2,3-triazol-1-yl)butan-1-ol hemihydrate
Ouahrouch, Abdelaaziz; Lazrek, Hassan B.; Taourirte, Moha; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 67 (2011) o2029–o2030; doi:10.1107/S1600536811027280

data_2231086
_publ_section_title
;
 4-(4-{[(2-Phenylquinazolin-4-yl)oxy]methyl}-1<i>H</i>-1,2,3-triazol-1-yl)butan-1-ol
 hemihydrate
;
_journal_coeditor_code           FJ2442
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2029
_journal_page_last               o2030
_journal_paper_doi               10.1107/S1600536811027280
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H21 N5 O2, 0.5H2 O'
_chemical_formula_moiety         'C21 H21 N5 O2, 0.5(H2 O)'
_chemical_formula_sum            'C21 H22 N5 O2.5'
_chemical_formula_weight         384.44
_chemical_melting_point          371.0(10)
_chemical_name_systematic
;
4-(4-{[(2-Phenylquinazolin-4-yl)oxy]methyl}-1<i>H</i>-1,2,3-triazol-
1-yl)butan-1-ol hemihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.111(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.359(4)
_cell_length_b                   7.694(3)
_cell_length_c                   22.817(7)
_cell_measurement_reflns_used    3709
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      1.82
_cell_volume                     1956.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18195
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0668P)^2^+0.4064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                2879
_reflns_number_total             3709
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2442.cif
_cod_data_source_block           I
_cod_original_cell_volume        1956.9(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H22 N5 O2.50'
_cod_database_code               2231086
_cod_database_fobs_code          2231086