Chiral Hydroxylamines. IV. 1-(<i>N</i>-Benzyl-<i>N</i>-hydroxyamino)-2:3;4:5-di-<i>O</i>-isopropylidene-α-<small>D</small>-mannofuranose
Merino, Pedro; Merchan, Francisco L.; Tejero, Tomas; Franco, Santiago; Acta Crystallographica Section C 53 (1997) 1703–1705; doi:10.1107/S010827019700913X

data_2006716
_publ_section_title
;Chiral Hydroxylamines. IV.
 1-(<i>N</i>-Benzyl-<i>N</i>-hydroxyamino)-2:3;4:5-di-<i>O</i>-isopropylidene-\a-<small>D</small>-mannofuranose
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1705
_journal_paper_doi               10.1107/S010827019700913X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C19 H27 N O6'
_chemical_formula_weight         365.42
_chemical_melting_point          389
_chemical_name_systematic
;
 N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-\a-D-mannofuranose
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4700(10)
_cell_length_b                   18.310(4)
_cell_length_c                   18.880(4)
_cell_measurement_reflns_used    77
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.772
_cell_measurement_theta_min      8.063
_cell_volume                     1890.9(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.129
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2639
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        9.59
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.883
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.102
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          -0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1276P)^2^+1.079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.340
_refine_ls_wR_factor_ref         0.174
_reflns_number_gt                1925
_reflns_number_total             2447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1319.cif
_cod_data_source_block           mano2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '389 K' was changed to '389' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1276P)^2^+1.079P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.1276P)^2^+1.079P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006716