(2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>)-Methyl 5-cyano-2,3:4,5-di-<i>O</i>-isopropylidene-2,3,4,5-tetrahydroxypentanoate
Andreas Glawar; Benjamin A. Mayes; David Watkin; George W. J. Fleet; Acta Crystallographica Section E 61 (2005) o2727–o2729; doi:10.1107/S1600536805023834

data_2206377
_publ_section_title
;
 (2<i>R</i>,3<i>S</i>,4<i>S</i>,5<i>R</i>)-Methyl
 5-cyano-2,3:4,5-di-<i>O</i>-isopropylidene-2,3,4,5-tetrahydroxypentanoate
;
_journal_coeditor_code           CF6447
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2727
_journal_page_last               o2729
_journal_paper_doi               10.1107/S1600536805023834
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C13 H19 N1 O6'
_chemical_formula_moiety         'C13 H19 N1 O6'
_chemical_formula_sum            'C13 H19 N O6'
_chemical_formula_weight         285.30
_chemical_name_systematic
;
(2R,3S,4S,5R)-Methyl 5-cyano-2,3:4,5-di-O-isopropylidene-2,3,4,5-
tetrahydroxypentanoate
;
_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
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 93.4825(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4312(3)
_cell_length_b                   5.44690(10)
_cell_length_c                   13.0536(5)
_cell_measurement_reflns_used    1417
_cell_measurement_temperature    190
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     740.31(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4978
_diffrn_reflns_theta_full        25.868
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         4.693
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       16E1(3)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.000365
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + ( 0.03P)^2^ + 0.15P] where P = [max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0693
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                1848
_reflns_number_total             1848
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            cf6447.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H19 N1 O6'
_cod_database_code               2206377
_cod_database_fobs_code          2206377