Methyl 2-methyl-6-methylthio-1,3-dioxo-4-[(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyl)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; Sánchez, Adolfo; Nogueras, Manuel; López, M. D.; Acta Crystallographica Section C 56 (2000) e526–e527; doi:10.1107/S0108270100013512

data_2011544
_publ_section_title
;Methyl
 2-methyl-6-methylthio-1,3-dioxo-4-[(2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranosyl)amino]-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]pyridine-7-carboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e526
_journal_page_last               e527
_journal_paper_doi               10.1107/S0108270100013512
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C25 H29 N3 O13 S'
_chemical_formula_sum            'C25 H29 N3 O13 S'
_chemical_formula_weight         611.57
_chemical_melting_point          481
_chemical_name_systematic
;
Methyl
2-methyl-6-methylthio-1,3-dioxo-4-[(2,3,4,6-tetra-O-acetyl-\b-D-
glucopyranosyl)amino]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-7-carboxylate
;
_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                90.00
_cell_angle_beta                 92.036(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1696(9)
_cell_length_b                   6.9695(7)
_cell_length_c                   21.526(2)
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.18
_cell_volume                     1524.7(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO
_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      150.0(10)
_diffrn_measured_fraction_theta_full .926
_diffrn_measured_fraction_theta_max .926
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .064
_diffrn_reflns_av_sigmaI/netI    .125
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10860
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .173
_exptl_absorpt_correction_T_max  .983
_exptl_absorpt_correction_T_min  .958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .269
_refine_diff_density_min         -.281
_refine_ls_abs_structure_details 'Flack (1983), 2844 Friedel pairs'
_refine_ls_abs_structure_Flack   -.04(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      .966
_refine_ls_R_factor_all          .124
_refine_ls_R_factor_gt           .068
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0795P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .160
_reflns_number_gt                2950
_reflns_number_total             4963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0402.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_cell_volume        1524.7(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011544
_cod_database_fobs_code          2011544