6-{[(Benzyloxy)carbonyl]oxy}-2-methylhexahydropyrano[3,2-<i>d</i>][1,3]dioxin-7,8-diyl bis(chloroacetate)
Jasinski, Jerry P.; Butcher, Ray J.; Swamy, M. T.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 66 (2010) o572–o573; doi:10.1107/S1600536810004356

data_2225271
_publ_section_title
;6-{[(Benzyloxy)carbonyl]oxy}-2-methylhexahydropyrano[3,2-<i>d</i>][1,3]dioxin-7,8-diyl
 bis(chloroacetate)
;
_journal_coeditor_code           HG2627
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o572
_journal_page_last               o573
_journal_paper_doi               10.1107/S1600536810004356
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H22 Cl2 O10'
_chemical_formula_moiety         'C20 H22 Cl2 O10'
_chemical_formula_sum            'C20 H22 Cl2 O10'
_chemical_formula_weight         493.28
_chemical_name_systematic
;6-{[(Benzyloxy)carbonyl]oxy}-2-methylhexahydropyrano[3,2-<i>d</i>][1,3]dioxin-7,8-diyl
 bis(chloroacetate)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.17800(10)
_cell_length_b                   14.9165(3)
_cell_length_c                   19.3555(4)
_cell_measurement_reflns_used    8966
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.4859
_cell_measurement_theta_min      4.7865
_cell_volume                     2361.12(7)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.86
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983), 2513 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3677
_reflns_number_total             5818
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2627.cif
_cod_data_source_block           I
_cod_database_code               2225271
_cod_database_fobs_code          2225271