1,5-Anhydro-3,6-di-<i>O</i>-benzyl-2-deoxy-1,2-<i>C</i>-dichloromethylene-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol
Kinfe, Henok H.; Aderibigbe, Blessing A.; Muller, Alfred; Acta Crystallographica Section E 67 (2011) o2888–; doi:10.1107/S1600536811040815

data_2232425
_publ_section_title
;
 1,5-Anhydro-3,6-di-<i>O</i>-benzyl-2-deoxy-1,2-<i>C</i>-dichloromethylene-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>gulo</i>-hexitol
;
_journal_coeditor_code           PV2453
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2888
_journal_paper_doi               10.1107/S1600536811040815
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H22 Cl2 O4'
_chemical_formula_moiety         'C21 H22 Cl2 O4'
_chemical_formula_sum            'C21 H22 Cl2 O4'
_chemical_formula_weight         409.29
_chemical_name_systematic
;
1,5-Anhydro-3,6-di-<i>O</i>-benzyl-2-deoxy-1,2-<i>C</i>-dichloromethylene-
D-<i>glycero</i>-D-<i>gulo</i>-hexitol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.29850(10)
_cell_length_b                   18.8511(3)
_cell_length_c                   19.5973(4)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.48
_cell_measurement_theta_min      4.51
_cell_volume                     1957.43(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_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_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX DUO 4K CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Incoatec Quazar Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14434
_diffrn_reflns_theta_full        64.94
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         4.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details 'Flack (1983), 1327 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0249P)^2^+0.1406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                3108
_reflns_number_total             3241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2453.cif
_cod_data_source_block           I
_cod_database_code               2232425
_cod_database_fobs_code          2232425