Translationally related nearly identical molecules: 4-methoxyphenyl 4-<i>O</i>-[6-<i>O</i>-acetyl-2-azido-3-<i>O</i>-benzyl-2-deoxy-4-<i>O</i>-(fluoren-9-ylmethoxycarbonyl)-α-<small>D</small>-glucopyranosyl]-2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-6-<i>O</i>-chloroacetyl-β-<small>D</small>-glucopyranoside
Gainsford, Graeme J.; Schwörer, Ralf; Tyler, Peter C.; Acta Crystallographica Section C 69 (2013) 679–682; doi:10.1107/S010827011301367X

data_2018952
_publ_section_title
;
 Translationally related nearly identical molecules: 4-methoxyphenyl
 4-<i>O</i>-[6-<i>O</i>-acetyl-2-azido-3-<i>O</i>-benzyl-2-deoxy-4-<i>O</i>-(fluoren-9-ylmethoxycarbonyl)-\a-<small>D</small>-glucopyranosyl]-2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-6-<i>O</i>-chloroacetyl-\b-<small>D</small>-glucopyranoside
;
_journal_coeditor_code           FA3316
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              679
_journal_page_last               682
_journal_paper_doi               10.1107/S010827011301367X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C59 H56 Cl N3 O16'
_chemical_formula_moiety         'C59 H56 Cl N3 O16'
_chemical_formula_sum            'C59 H56 Cl N3 O16'
_chemical_formula_weight         1098.52
_chemical_name_common
'Benzoic acid 4-benzyloxy-6-(2-chloroacetoxymethyl)-2-(4-methoxyphenoxy)tetrahydropyran-3-yl ester; acetic acid 5-azido-4-benzyloxy-3-(9<i>H</i>-fluoren-9-ylmethoxycarbonyloxy)-6-methoxytetrahydr-pyran-2-ylmethyl ester'
_chemical_name_systematic
;4-Methoxyphenyl
4-<i>O</i>-[6-<i>O</i>-acetyl-2-azido-3-<i>O</i>-benzyl-2-deoxy-4-<i>O</i>-(fluoren-9-ylmethoxycarbonyl)-\a-<i>D</i>-glucopyranosyl]-2-<i>O</i>-benzoyl-3-<i>O</i>-benzyl-6-<i>O</i>-chloroacetyl-\b-<i>D</i>-glucopyranoside
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.454(2)
_cell_length_b                   35.610(7)
_cell_length_c                   14.408(3)
_cell_measurement_reflns_used    14490
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.40
_cell_measurement_theta_min      6.55
_cell_volume                     5337.9(19)
_computing_cell_refinement       'FSProcess (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 in WinGX (Farrugia, 2012)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and Mercury
(Macrae <i>et al.</i>, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35705
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         6.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.301
_refine_ls_abs_structure_details
;
Flack x determined using 2859 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.035(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1426
_refine_ls_number_reflns         12625
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                8360
_reflns_number_total             12625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3316.cif
_cod_data_source_block           I
_cod_original_cell_volume        5338.0(19)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018952
_cod_database_fobs_code          2018952
_shelx_hkl_checksum              77672
_shelx_res_checksum              61286
_shelxl_version_number           .000002012