3-{[1-(2,3,5-Tri-<i>O</i>-benzoyl-β-<small>D</small>-ribofuranos-1-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl}quinazolin-4(3<i>H</i>)-one
Ouahrouch, Abdelaaziz; Taourirte, Moha; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 68 (2012) o3166–; doi:10.1107/S1600536812042778

data_2236133
_publ_section_title
;
 3-{[1-(2,3,5-Tri-<i>O</i>-benzoyl-\b-<small>D</small>-ribofuranos-1-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methyl}quinazolin-4(3<i>H</i>)-one
;
_journal_coeditor_code           BT6845
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3166
_journal_paper_doi               10.1107/S1600536812042778
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C37 H29 N5 O8'
_chemical_formula_moiety         'C37 H29 N5 O8'
_chemical_formula_sum            'C37 H29 N5 O8'
_chemical_formula_weight         671.65
_chemical_melting_point          454
_chemical_name_systematic
;
3-{[1-(2,3,5-Tri-<i>O</i>-benzoyl-\b-<i>D</i>-ribofuranos-1-yl)-
1<i>H</i>-1,2,3-triazol-4-yl]methyl}quinazolin-4(3<i>H</i>)-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2646(2)
_cell_length_b                   5.64710(10)
_cell_length_c                   25.7507(4)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      0.80
_cell_volume                     1615.15(5)
_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
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII 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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26180
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.1513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3651
_reflns_number_total             4490
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            bt6845.cif
_cod_data_source_block           I
_cod_database_code               2236133
_cod_database_fobs_code          2236133