[(2<i>R</i>,3<i>S</i>,6<i>S</i>)-3-Acetyloxy-6-(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-3,6-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate
Zukerman-Schpector, Julio; Stefani, Hélio A.; Silva, Nathalia C. S.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o2757–o2758; doi:10.1107/S1600536811037305

data_2231915
_publ_section_title
;
 [(2<i>R</i>,3<i>S</i>,6<i>S</i>)-3-Acetyloxy-6-(1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-3,6-dihydro-2<i>H</i>-pyran-2-yl]methyl
 acetate
;
_journal_coeditor_code           HG5093
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2757
_journal_page_last               o2758
_journal_paper_doi               10.1107/S1600536811037305
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H19 N3 O5'
_chemical_formula_moiety         'C18 H19 N3 O5'
_chemical_formula_sum            'C18 H19 N3 O5'
_chemical_formula_weight         357.36
_chemical_name_systematic
;
[(2<i>R</i>,3<i>S</i>,6<i>S</i>)-3-Acetyloxy-6-(1-phenyl-1<i>H</i>-1,2,3-
triazol-4-yl)-3,6-dihydro-2<i>H</i>-pyran-2-yl]methyl acetate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.79932(7)
_cell_length_b                   16.6308(2)
_cell_length_c                   10.76331(14)
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.99
_cell_measurement_theta_min      2.65
_cell_volume                     857.73(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006) and
<i>MarvinSketch</i> (ChemAxon, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Agilent SuperNova Dual Cu at zero diffractometer  with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5784
_diffrn_reflns_theta_full        74.15
_diffrn_reflns_theta_max         74.15
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_details 'Flack (1983), 1591 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.09(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0525P)^2^+0.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                3304
_reflns_number_total             3369
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231915
_cod_database_fobs_code          2231915