Crystal structure of 3-<i>O</i>-benzyl-4(<i>R</i>)-<i>C</i>-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-α-<small>D</small>-erythrofuranose
Semjonovs, Nikita; Rjabovs, Vitalijs; Stepanovs, Dmitrijs; Turks, Maris; Acta Crystallographica Section E 71 (2015) 1542–1544; doi:10.1107/S2056989015022434

data_2241375
_publ_section_title
;
 Crystal structure of
 3-<i>O</i>-benzyl-4(<i>R</i>)-<i>C</i>-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-\a-<small>D</small>-erythrofuranose
;
_journal_coeditor_code           SU5245
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1542
_journal_page_last               1544
_journal_paper_doi               10.1107/S2056989015022434
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C23 H25 N3 O4'
_chemical_formula_moiety         'C23 H25 N3 O4'
_chemical_formula_sum            'C23 H25 N3 O4'
_chemical_formula_weight         407.46
_chemical_name_systematic
3-<i>O</i>-Benzyl-4(<i>R</i>)-<i>C</i>-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)-1,2-<i>O</i>-isopropylidene-\a-<i>D</i>-erythrofuranose
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5276(2)
_cell_length_b                   10.0030(2)
_cell_length_c                   21.9495(7)
_cell_measurement_reflns_used    11742
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2091.89(9)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
KappaCCD Server Software (Nonius, 1997)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5878
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details 'none; Friedel pairs merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0425P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1983
_reflns_number_total             3423
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5245sup1.cif
_cod_data_source_block           I
_cod_database_code               2241375
_cod_database_fobs_code          2241375