Benzyl 4-<i>C</i>-nitrosomethyl-β-<small>D</small>-arabinopyranoside
Jens Andersch; Mikael Bols; Alan Hazell; Acta Crystallographica Section E 60 (2004) o660–o661; doi:10.1107/S1600536804006488

data_2203508
_publ_section_title
;
 Benzyl 4-<i>C</i>-nitrosomethyl-\b-<small>D</small>-arabinopyranoside
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o660
_journal_page_last               o661
_journal_paper_doi               10.1107/S1600536804006488
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C13 H17 N O7'
_chemical_formula_moiety         'C13 H17 N O7'
_chemical_formula_sum            'C13 H17 N O7'
_chemical_formula_weight         299.28
_chemical_name_common
;
Benzyl 4-C-nitrosomethyl \b-D-arabinopyranoside
;
_chemical_name_systematic
;
(2R,3S,4S,5R)-2-(Benzyloxy)-5-(nitromethyl)tetrahydro-2H-pyran-3,4,5-triol
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 117.792(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.497(3)
_cell_length_b                   5.5380(10)
_cell_length_c                   11.603(3)
_cell_measurement_reflns_used    2950
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.1
_cell_volume                     653.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS (Busing, 1962) and KRYSTAL'
_computing_structure_solution
;
SIR97 (Altomare et al., 1997 ) and KRYSTAL (Hazell, 1995)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;
\w rotation scans with narrow
frames
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.136
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8029
_diffrn_reflns_reduction_process 8029
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.43(10)
_refine_diff_density_min         -0.35(10)
_refine_ls_extinction_coef       120(16)
_refine_ls_extinction_method
;
B-C type 1 Lorentzian isotropic
Becker and Coppens (1974)
;
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1692
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w= 1/{[\s~cs~(F^2^+B)+(1+A)F^2^]^1/2^- |F|}^2^
where A = 0.03, B = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                1692
_reflns_number_total             1781
_reflns_threshold_expression     I>0.01
_cod_data_source_file            wk6016.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 21 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203508
_cod_database_fobs_code          2203508