1,6-Anhydro-2,3-di-<i>O</i>-benzyl-5<i>C</i>-[(<i>R</i>)-ethoxycarbonyl(hydroxy)methyl]-β-<small>L</small>-altrofuranose
Taillefumier, Claude; Charron, Christophe; Chapleur, Yves; Aubry, Andre; Acta Crystallographica Section C 56 (2000) 1168–1169; doi:10.1107/S0108270100008702

data_2011330
_publ_section_title
1,6-Anhydro-2,3-di-<i>O</i>-benzyl-5<i>C</i>-[(<i>R</i>)-ethoxycarbonyl(hydroxy)methyl]-\b-<small>L</small>-altrofuranose
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1168
_journal_page_last               1169
_journal_paper_doi               10.1107/S0108270100008702
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C24 H28 O8'
_chemical_formula_weight         444.46
_chemical_name_common
1,6-Anhydro-2,3-di-O-Benzyl-5C-(Carbethoxy-1(R)-hydroxymethyl)-L-altrofuranose
_chemical_name_systematic
;
1,6-Anhydro-2,3-di-O-benzyl-5C-[(R)-ethoxycarbonyl(hydroxy)methyl]-L-
altrofuranose
;
_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'
_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                   5.6740(14)
_cell_length_b                   11.699(6)
_cell_length_c                   33.5340(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      9.5
_cell_volume                     2226.0(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MAXUS (Mackay et al., 1999)'
_computing_molecular_graphics    MAXUS
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Enraf-Nonius MACH3'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .010
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2447
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        .18
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .22
_refine_diff_density_min         -.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          .064
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.5716P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .148
_reflns_number_gt                1942
_reflns_number_total             2447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gs1095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2011330
_cod_database_fobs_code          2011330