1,5-Anhydro-2-deoxy-1,2-<i>C</i>-dichloromethylene-3,4,6-tri-<i>O</i>-(4-methoxybenzyl)-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol
Kinfe, Henok H.; Moshapo, Paseka T.; Muller, Alfred; Acta Crystallographica Section E 67 (2011) o2012–o2013; doi:10.1107/S1600536811026870

data_2231226
_publ_section_title
;
 1,5-Anhydro-2-deoxy-1,2-<i>C</i>-dichloromethylene-3,4,6-tri-<i>O</i>-(4-methoxybenzyl)-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol
;
_journal_coeditor_code           MW2012
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2012
_journal_page_last               o2013
_journal_paper_doi               10.1107/S1600536811026870
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H34 Cl2 O7'
_chemical_formula_moiety         'C31 H34 Cl2 O7'
_chemical_formula_sum            'C31 H34 Cl2 O7'
_chemical_formula_weight         589.48
_chemical_melting_point_gt       343
_chemical_melting_point_lt       345
_chemical_name_systematic
;
1,5-Anhydro-2-deoxy-1,2-<i>C</i>-dichloromethylene-3,4,6-tri-<i>O</i>-\
(4-methoxybenzyl)-D-<i>glycero</i>-D-<i>gulo</i>-hexitol
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.162(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3480(4)
_cell_length_b                   18.1110(14)
_cell_length_c                   14.8230(11)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.64
_cell_volume                     1435.43(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KappaCCD APEX DUO 4K'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13864
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)\\bbr00
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.157
_refine_ls_abs_structure_details 'Flack (1983), 1023 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.3097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                4635
_reflns_number_total             4689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2012.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231226
_cod_database_fobs_code          2231226