Allyl 3,4,6-tri-<i>O</i>-acetyl-2-deoxy-2-phthalimido-β-<small>D</small>-glucopyranoside
Curran, Hannah; Zhang, Chenyao; Piro, Nicholas A.; Kassel, W. Scott; Giuliano, Robert M.; IUCrData 1 (2016) x161363–; doi:10.1107/S2414314616013638

data_1544037
_publ_section_title
;
 Allyl
 3,4,6-tri-<i>O</i>-acetyl-2-deoxy-2-phthalimido-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           LH4012
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161363
_journal_paper_doi               10.1107/S2414314616013638
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C23 H25 N O10'
_chemical_formula_moiety         'C23 H25 N O10'
_chemical_formula_sum            'C23 H25 N O10'
_chemical_formula_weight         475.44
_chemical_name_systematic
;
Allyl
3,4,6-tri-<i>O</i>-acetyl-2-deoxy-2-phthalimido-\b-<i>D</i>-glucopyranoside
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.68730(10)
_cell_length_b                   13.8090(3)
_cell_length_c                   29.7776(6)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.435
_cell_measurement_theta_min      2.527
_cell_volume                     2338.61(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46038
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.626
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.180
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1685 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.6(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5380
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.5249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4500
_reflns_number_total             5380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh4012sup1.cif
_cod_data_source_block           I
_cod_database_code               1544037
_cod_database_fobs_code          1544037
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              2250
_shelx_res_checksum              53081