<i>N</i>-Acetyl-2,3,4,6-tetra-<i>O</i>-acetyl-<i>N</i>-benzyl-β-<small>D</small>-glucopyranosylamine
Jesús Diánez, M.; Estrada, M. D.; López-Castro, A.; Pérez-Garrido, S.; Acta Crystallographica Section C 53 (1997) 378–379; doi:10.1107/S0108270196014230

data_2005976
_publ_section_title
<i>N</i>-Acetyl-2,3,4,6-tetra-<i>O</i>-acetyl-<i>N</i>-benzyl-\b-<small>D</small>-glucopyranosylamine
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              378
_journal_page_last               379
_journal_paper_doi               10.1107/S0108270196014230
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C23 H29 N O10'
_chemical_formula_weight         479.47
_chemical_melting_point          394.1(10)
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.14(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1510(10)
_cell_length_b                   9.8460(10)
_cell_length_c                   10.6420(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     1216.6(3)
_computing_cell_refinement
'SET4 (de Boer & Duisenberg, 1984) and CELDIM (Rettig, 1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XRAY76 (Stewart et al., 1980)'
_computing_molecular_graphics    'PLATON (Spek, 1994)'
_computing_publication_material  'SHELXL93 and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3677
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      1.32
_exptl_crystal_density_method    'by flotation in ethanol/bromobenzene'
_exptl_crystal_description       cube
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.33
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         -0.077
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+0.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_obs         0.1275
_reflns_number_observed          2812
_reflns_number_total             3677
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1091.cif
_cod_data_source_block           c155
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 '120-122\%C' was changed to
'394.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+0.0201P] 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^)+(0.0997P)^2^+0.0201P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1216.7(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005976