<i>N</i>-(2-Acetamido-3,4,6-tri-<i>O</i>-acetyl-2-deoxy-α-<small>D</small>-galactopyranosyloxy)succinimide
Renaudet, Olivier; Dumy, Pascal; Philouze, Christian; Averbuch-Pouchot, Marie-Thérèse; Acta Crystallographica Section C 57 (2001) 649–650; doi:10.1107/S0108270101003377

data_2011960
_publ_section_title
<i>N</i>-(2-Acetamido-3,4,6-tri-<i>O</i>-acetyl-2-deoxy-\a-<small>D</small>-galactopyranosyloxy)succinimide
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              649
_journal_page_last               650
_journal_paper_doi               10.1107/S0108270101003377
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C18 H24 N2 O11'
_chemical_formula_sum            'C18 H24 N2 O11'
_chemical_formula_weight         444.39
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.28(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.556(4)
_cell_length_b                   9.1910(10)
_cell_length_c                   12.536(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      20.22
_cell_volume                     1108.7(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992-1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .009
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3547
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        5.51
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .34
_refine_diff_density_max         .25
_refine_diff_density_min         -.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.939
_refine_ls_goodness_of_fit_ref   1.939
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .069
_refine_ls_R_factor_gt           .069
_refine_ls_shift/su_max          .030
_refine_ls_shift/su_mean         .008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .055
_refine_ls_wR_factor_ref         .055
_reflns_number_gt                2900
_reflns_number_total             3470
_reflns_threshold_expression     I>0.07\s(I)
_cod_data_source_file            da1176.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1108.6(7)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011960
_cod_database_fobs_code          2011960