Methyl 6-<i>O</i>-trityl-α-<small>D</small>-glucopyranoside methanol disolvate
Gültekin, Zeynep; Civan, Mehmet; Frey, Wolfgang; Hökelek, Tuncer; Acta Crystallographica Section E 70 (2014) o492–o493; doi:10.1107/S1600536814006461

data_2239270
_publ_section_title
;
 Methyl 6-<i>O</i>-trityl-\a-<small>D</small>-glucopyranoside methanol
 disolvate
;
_journal_coeditor_code           XU5777
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o492
_journal_page_last               o493
_journal_paper_doi               10.1107/S1600536814006461
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C26 H28 O6, 2C H4 O'
_chemical_formula_moiety         'C26 H28 O6, 2(C H4 O)'
_chemical_formula_sum            'C28 H36 O8'
_chemical_formula_weight         500.57
_chemical_name_systematic
;
Methyl 6-<i>O</i>-trityl-\a-D-glucopyranoside methanol disolvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.328(3)
_cell_angle_beta                 82.578(2)
_cell_angle_gamma                67.903(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6763(4)
_cell_length_b                   9.1233(4)
_cell_length_c                   19.1545(6)
_cell_measurement_reflns_used    10444
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.14
_cell_volume                     1392.87(10)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40377
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0559P)^2^+0.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                10449
_reflns_number_total             11390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5777sup1.cf
_cod_data_source_block           I
_cod_database_code               2239270
_cod_database_fobs_code          2239270