(<i>R</i>)-3,4,5-Trideoxy-5,6-didehydro-1,2-<i>O</i>-(2,2,2-trichloroethylidene)-α-<small>D</small>-glucofuranose-6,3-carbolactone: a new derivative of α-chloralose
Aburto-Luna, Violeta; Meza-León, Rosa-Luisa; Bernès, Sylvain; Acta Crystallographica Section E 64 (2008) o1784–; doi:10.1107/S1600536808026196

data_2219423
_publ_section_title
;(<i>R</i>)-3,4,5-Trideoxy-5,6-didehydro-1,2-<i>O</i>-(2,2,2-trichloroethylidene)-\a-<small>D</small>-glucofuranose-6,3-carbolactone:
 a new derivative of \a-chloralose
;
_journal_coeditor_code           PV2095
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1784
_journal_paper_doi               10.1107/S1600536808026196
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C9 H7 Cl3 O5'
_chemical_formula_moiety         'C9 H7 Cl3 O5'
_chemical_formula_sum            'C9 H7 Cl3 O5'
_chemical_formula_weight         301.50
_chemical_melting_point_gt       416
_chemical_melting_point_lt       418
_chemical_name_common
;
(<i>R</i>)-3,4,5-Trideoxy-5,6-didehydro-1,2-<i>O</i>-(2,2,2-
trichloroethylidene)-\a-D-glucofuranose-6,3-carbolactone
;
_chemical_name_systematic
;
(<i>R</i>)-2-Trichloromethyl-3a,3b,7a,8a-tetrahydro-5H-
pyrano[2',3':4,5]furano[2,3-d][1,3]dioxol-5-one
;
_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            8
_cell_length_a                   9.129(4)
_cell_length_b                   11.264(4)
_cell_length_c                   23.156(7)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.41
_cell_measurement_theta_min      4.60
_cell_volume                     2381.1(15)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6901
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.24
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.353
_refine_ls_abs_structure_details 'Flack (1983), 2010 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0319P)^2^+1.7306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3838
_reflns_number_total             4735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2095.cif
_cod_data_source_block           I
_cod_database_code               2219423
_cod_database_fobs_code          2219423