4-Cyclopropyl-1-(6'-deoxy-1',2'-<i>O</i>-isopropylidene-α-<small>D</small>-glucofuranosyl)-1<i>H</i>-1,2,3-triazole
Zhang, Qiurong; He, Peng; Zhou, Guangqiang; Yu, Kang; Liu, Hongmin; Acta Crystallographica Section E 69 (2013) o1386–; doi:10.1107/S1600536813021351

data_2238489
_publ_section_title
;
 4-Cyclopropyl-1-(6'-deoxy-1',2'-<i>O</i>-isopropylidene-\a-<small>D</small>-glucofuranosyl)-1<i>H</i>-1,2,3-triazole
;
_journal_coeditor_code           HB7111
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1386
_journal_paper_doi               10.1107/S1600536813021351
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H21 N3 O5'
_chemical_formula_moiety         'C14 H21 N3 O5'
_chemical_formula_sum            'C14 H21 N3 O5'
_chemical_formula_weight         311.34
_chemical_melting_point_gt       389
_chemical_melting_point_lt       391
_chemical_name_systematic
4-Cyclopropyl-1-(6'-Deoxy-1',2'-<i>O</i>-isopropylidene-\a-<i>D</i>-glucofuranosyl)-1<i>H</i>-1,2,3-triazole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5905(3)
_cell_length_b                   8.7215(3)
_cell_length_c                   20.7373(7)
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9494
_cell_measurement_theta_min      4.2604
_cell_volume                     1553.68(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'FRAMBO (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.15
_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 MWPC'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5692
_diffrn_reflns_theta_full        67.06
_diffrn_reflns_theta_max         67.06
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2778
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0467
_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^)+(0.0567P)^2^+0.1063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                2503
_reflns_number_total             2778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7111.cif
_cod_data_source_block           I
_cod_database_code               2238489
_cod_database_fobs_code          2238489