#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/59/2005976.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005976
loop_
_publ_author_name
'Jesús Diánez, M.'
'Estrada, M. D.'
'López-Castro, A.'
'Pérez-Garrido, S.'
_publ_section_title
N-Acetyl-2,3,4,6-tetra-O-acetyl-N-benzyl-β-<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)
_chemical_name_systematic
;
 ?
;
_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       ω-2θ
_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/[σ²(Fo²)+(0.0997P)²+0.0201P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_disorder_group
_atom_site_type_symbol
H1 1 0.2139 0.0808 0.0878 0.035 Uiso d . H
H2 1 0.3037 0.3327 0.2203 0.035 Uiso d . H
H3 1 0.0673 0.2539 0.1166 0.037 Uiso d . H
H4 1 0.1892 0.2663 0.3942 0.038 Uiso d . H
H5 1 0.1233 0.0187 0.2491 0.040 Uiso d . H
HA12 1 0.3356 -0.2037 0.0895 0.065 Uiso d . H
HB12 1 0.2960 -0.1417 -0.0594 0.065 Uiso d . H
HC12 1 0.2292 -0.1002 0.0444 0.065 Uiso d . H
HA13 1 0.4549 0.2967 0.1498 0.044 Uiso d . H
HB13 1 0.5372 0.1885 0.1261 0.044 Uiso d . H
H15 1 0.4872 0.3817 0.3643 0.059 Uiso d . H
H16 1 0.5674 0.3611 0.6007 0.075 Uiso d . H
H17 1 0.6631 0.1558 0.6909 0.079 Uiso d . H
H18 1 0.6848 -0.0254 0.5491 0.071 Uiso d . H
H19 1 0.6005 -0.0067 0.3137 0.056 Uiso d . H
HA22 1 0.1303 0.4841 -0.1733 0.065 Uiso d . H
HB22 1 0.2546 0.4324 -0.1853 0.065 Uiso d . H
HC22 1 0.2372 0.5904 -0.1499 0.065 Uiso d . H
HA32 1 0.1045 0.6920 0.1983 0.079 Uiso d . H
HB32 1 0.0020 0.6438 0.2590 0.079 Uiso d . H
HC32 1 -0.0299 0.7017 0.1087 0.079 Uiso d . H
HA42 1 -0.1221 0.0882 0.4317 0.063 Uiso d . H
HB42 1 -0.1791 0.2299 0.3623 0.063 Uiso d . H
HC42 1 -0.1354 0.2174 0.5223 0.063 Uiso d . H
HA6 1 0.1280 -0.0145 0.4681 0.049 Uiso d . H
HB6 1 0.2278 -0.0949 0.4439 0.049 Uiso d . H
HA62 1 0.4233 0.0881 0.8267 0.095 Uiso d . H
HB62 1 0.3321 0.2134 0.8096 0.095 Uiso d . H
HC62 1 0.4306 0.2165 0.7397 0.095 Uiso d . H
O 1 0.28903(14) 0.0757(2) 0.2864(2) 0.0408(4) Uani d . O
O2 1 0.2226(2) 0.3259(2) 0.0231(2) 0.0428(4) Uani d . O
O3 1 0.1105(2) 0.4317(2) 0.2187(2) 0.0454(4) Uani d . O
O4 1 0.0207(2) 0.2025(2) 0.3269(2) 0.0459(4) Uani d . O
O12 1 0.4974(2) -0.0417(3) 0.0636(3) 0.0732(7) Uani d . O
O22 1 0.2996(3) 0.5282(3) 0.0954(3) 0.0798(8) Uani d . O
O32 1 -0.0165(2) 0.4630(3) 0.0199(2) 0.0742(8) Uani d . O
O42 1 0.0647(3) 0.3021(4) 0.5252(3) 0.0845(9) Uani d . O
O6 1 0.2830(2) 0.0821(3) 0.5454(2) 0.0593(6) Uani d . O
O62 1 0.2147(5) -0.0050(5) 0.7004(3) 0.132(2) Uani d . O
N1 1 0.3821(2) 0.1061(2) 0.1255(2) 0.0428(5) Uani d . N
C1 1 0.2761(2) 0.1286(3) 0.1571(2) 0.0367(5) Uani d . C
C2 1 0.2420(2) 0.2782(3) 0.1558(2) 0.0360(5) Uani d . C
C3 1 0.1296(2) 0.2914(3) 0.1920(2) 0.0381(5) Uani d . C
C4 1 0.1363(2) 0.2153(3) 0.3187(2) 0.0384(5) Uani d .. C
C5 1 0.1820(2) 0.0723(3) 0.3162(3) 0.0421(5) Uani d . C
C11 1 0.4033(3) -0.0172(3) 0.0752(3) 0.0514(6) Uani d . C
C12 1 0.3086(3) -0.1199(4) 0.0353(4) 0.0663(9) Uani d . C
C13 1 0.4800(2) 0.2000(3) 0.1754(3) 0.0462(6) Uani d . C
C14 1 0.5351(2) 0.1890(3) 0.3220(3) 0.0452(6) Uani d . C
C15 1 0.5275(3) 0.2953(4) 0.4039(4) 0.0604(8) Uani d . C
C16 1 0.5755(3) 0.2799(5) 0.5403(4) 0.0779(12) Uani d . C
C17 1 0.6304(3) 0.1642(6) 0.5929(4) 0.0765(12) Uani d . C
C18 1 0.6407(3) 0.0612(5) 0.5117(4) 0.0725(10) Uani d . C
C19 1 0.5930(3) 0.0715(4) 0.3752(3) 0.0577(7) Uani d . C
C21 1 0.2524(3) 0.4561(3) 0.0062(3) 0.0493(6) Uani d . C
C22 1 0.2159(3) 0.4928(5) -0.1349(4) 0.0733(11) Uani d . C
C31 1 0.0340(3) 0.5057(4) 0.1261(3) 0.0523(7) Uani d . C
C32 1 0.0235(4) 0.6447(5) 0.1766(4) 0.0775(12) Uani d . C
C41 1 -0.0017(3) 0.2402(3) 0.4392(3) 0.0510(7) Uani d . C
C42 1 -0.1172(3) 0.1892(4) 0.4381(4) 0.0656(9) Uani d . C
C6 1 0.2024(3) 0.0018(3) 0.4469(3) 0.0526(7) Uani d . C
C61 1 0.2818(4) 0.0689(5) 0.6708(4) 0.0771(11) Uani d . C
C62 1 0.3712(6) 0.1532(7) 0.7606(5) 0.102(2) Uani d . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C5 O C1 111.8(2) ?
C21 O2 C2 117.7(2) ?
C31 O3 C3 119.3(2) ?
C41 O4 C4 118.9(2) ?
C61 O6 C6 117.7(3) ?
C11 N1 C1 120.5(2) yes
C11 N1 C13 117.9(2) yes
C1 N1 C13 120.0(2) yes
O C1 N1 108.4(2) ?
O C1 C2 108.2(2) ?
N1 C1 C2 113.8(2) ?
O2 C2 C1 106.8(2) ?
O2 C2 C3 108.6(2) ?
C1 C2 C3 109.8(2) ?
O3 C3 C4 105.4(2) ?
O3 C3 C2 109.8(2) ?
C4 C3 C2 111.3(2) ?
O4 C4 C5 106.8(2) ?
O4 C4 C3 107.4(2) ?
C5 C4 C3 111.4(2) ?
O C5 C6 107.6(2) ?
O C5 C4 110.2(2) ?
C6 C5 C4 111.9(2) ?
O12 C11 N1 120.3(3) yes
O12 C11 C12 120.5(3) yes
N1 C11 C12 119.2(3) yes
N1 C13 C14 113.1(2) yes
C15 C14 C19 119.7(3) ?
C15 C14 C13 120.3(3) ?
C19 C14 C13 120.0(3) ?
C14 C15 C16 119.0(4) ?
C17 C16 C15 121.4(4) ?
C16 C17 C18 119.4(4) ?
C17 C18 C19 121.1(4) ?
C14 C19 C18 119.3(4) ?
O22 C21 O2 122.9(3) ?
O22 C21 C22 126.5(3) ?
O2 C21 C22 110.6(3) ?
O32 C31 O3 123.5(3) ?
O32 C31 C32 126.2(3) ?
O3 C31 C32 110.3(3) ?
O42 C41 O4 123.4(3) ?
O42 C41 C42 127.0(3) ?
O4 C41 C42 109.5(3) ?
O6 C6 C5 108.0(2) ?
O62 C61 O6 121.7(4) ?
O62 C61 C62 126.7(4) ?
O6 C61 C62 111.6(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O C5 . 1.427(3) ?
O C1 . 1.435(3) ?
O2 C21 . 1.358(4) ?
O2 C2 . 1.440(3) yes
O3 C31 . 1.352(3) ?
O3 C3 . 1.442(3) yes
O4 C41 . 1.354(3) ?
O4 C4 . 1.438(3) yes
O12 C11 . 1.210(4) yes
O22 C21 . 1.189(4) ?
O32 C31 . 1.193(4) ?
O42 C41 . 1.194(4) ?
O6 C61 . 1.344(4) ?
O6 C6 . 1.442(4) ?
O62 C61 . 1.202(6) ?
N1 C11 . 1.381(4) yes
N1 C1 . 1.441(3) yes
N1 C13 . 1.476(4) yes
C1 C2 . 1.529(3) ?
C2 C3 . 1.530(3) ?
C3 C4 . 1.524(3) ?
C4 C5 . 1.516(4) ?
C5 C6 . 1.509(4) yes
C11 C12 . 1.497(5) yes
C13 C14 . 1.509(4) ?
C14 C15 . 1.382(5) ?
C14 C19 . 1.385(4) ?
C15 C16 . 1.405(6) ?
C16 C17 . 1.355(7) ?
C17 C18 . 1.362(7) ?
C18 C19 . 1.400(5) ?
C21 C22 . 1.480(4) ?
C31 C32 . 1.489(5) ?
C41 C42 . 1.487(5) ?
C61 C62 . 1.473(8) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21186523
