A unique axially triacetylated xylopyranose structure, methyl 6-methoxy-2-methyl-1,3-dioxo-4-[(2,3,4-tri-<i>O</i>-acetyl-β-<small>D</small>-xylopyranosyl)amino]-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridine-7-carboxylate
Low, John Nicolson; Garcia, Celeste; Melguizo, Manuel; Cobo, Justo; Nogueras, Manuel; Sanchez, Adolfo; Lο'pez, M. Dolores; Light, Mark E.; Acta Crystallographica Section C 57 (2001) 222–224; doi:10.1107/S0108270100018163

data_2011759
_publ_section_title
;A unique axially triacetylated xylopyranose structure, methyl
 6-methoxy-2-methyl-1,3-dioxo-4-[(2,3,4-tri-<i>O</i>-acetyl-\b-<small>D</small>-xylopyranosyl)amino]-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridine-7-carboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              222
_journal_page_last               224
_journal_paper_doi               10.1107/S0108270100018163
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C22 H25 N3 O12'
_chemical_formula_sum            'C22 H25 N3 O12'
_chemical_formula_weight         523.45
_chemical_melting_point          270
_chemical_name_systematic
;
4-[\b-D-(tri-O-acetyl)xylopyranosyl)amino-7-carbomethoxy-6-methyl-
5-methyoxy-1H-pyrrolo[3,4-c]pyridin-1,3(2H)-dione
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.594(6)
_cell_length_b                   10.285(2)
_cell_length_c                   7.4740(10)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.73
_cell_volume                     2351.4(7)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    ' PLATON (Spek, 2000)'
_computing_publication_material
'SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .940
_diffrn_measured_fraction_theta_max .940
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .080
_diffrn_reflns_av_sigmaI/netI    .1452
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7395
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .122
_exptl_absorpt_correction_T_max  .9909
_exptl_absorpt_correction_T_min  .9760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .417
_refine_diff_density_min         -.354
_refine_ls_extinction_coef       .017(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         2704
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .999
_refine_ls_R_factor_all          .1426
_refine_ls_R_factor_gt           .0819
_refine_ls_shift/su_max          .042
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2260
_reflns_number_gt                1621
_reflns_number_total             2704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1119.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2011759