Methyl 2,3,6-tri-<i>O</i>-benzoyl-4-deoxy-4-methoxyamino-α-<small>D</small>-glucopyranoside
Renaudet, Olivier; Dumy, Pascal; Philouze, Christian; Acta Crystallographica Section C 57 (2001) 309–310; doi:10.1107/S0108270100019387

data_2011822
_publ_section_title
;Methyl
 2,3,6-tri-<i>O</i>-benzoyl-4-deoxy-4-methoxyamino-\a-<small>D</small>-glucopyranoside
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              309
_journal_page_last               310
_journal_paper_doi               10.1107/S0108270100019387
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C29 H29 N1 O9'
_chemical_formula_sum            'C29 H29 N O9'
_chemical_formula_weight         535.55
_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                 96.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.026(2)
_cell_length_b                   12.359(3)
_cell_length_c                   14.056(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      10.2
_cell_volume                     1384.9(6)
_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_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_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           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4363
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        4.23
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .29
_refine_diff_density_max         .16
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.896
_refine_ls_goodness_of_fit_ref   1.896
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .068
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          .022
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00008|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .040
_refine_ls_wR_factor_ref         .040
_reflns_number_gt                3518
_reflns_number_total             4225
_reflns_threshold_expression     I>0.05\s(I)
_cod_data_source_file            sk1434.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        1384.9(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C29 H29 N1 O9'
_cod_database_code               2011822
_cod_database_fobs_code          2011822