3-Ethyl-8-methoxy-4-(2,3,4,6-tetra-<i>O</i>-acetyl-β-<small>D</small>-glucopyranosyloxy)quinolin-2(1<i>H</i>)-one
Kimmel, Roman; Nečas, Marek; Kafka, Stanislav; Košmrlj, Janez; Vícha, Robert; Acta Crystallographica Section E 66 (2010) o1328–o1329; doi:10.1107/S1600536810016636

data_2226243
_publ_section_title
;
 3-Ethyl-8-methoxy-4-(2,3,4,6-tetra-<i>O</i>-acetyl-\b-<small>D</small>-glucopyranosyloxy)quinolin-2(1<i>H</i>)-one
;
_journal_coeditor_code           NK2031
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1328
_journal_page_last               o1329
_journal_paper_doi               10.1107/S1600536810016636
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H31 N O12'
_chemical_formula_moiety         'C26 H31 N O12'
_chemical_formula_sum            'C26 H31 N O12'
_chemical_formula_weight         549.52
_chemical_melting_point_gt       452
_chemical_melting_point_lt       455
_chemical_name_systematic
;3-Ethyl-8-methoxy-4-(2,3,4,6-tetra-<i>O</i>-acetyl-\b-D-
glucopyranosyloxy)quinolin-2(1<i>H</i>)-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.36993(11)
_cell_length_b                   19.2205(6)
_cell_length_c                   27.2479(6)
_cell_measurement_reflns_used    17385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1871
_cell_measurement_theta_min      3.0772
_cell_volume                     2812.33(12)
_computing_cell_refinement       'CrysAlis RED (Oxford  Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction,  2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.06
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Kuma KM-4 CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            32021
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.9183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.5245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2990
_reflns_number_total             3429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2031.cif
_cod_data_source_block           I
_cod_original_cell_volume        2812.33(11)
_cod_database_code               2226243
_cod_database_fobs_code          2226243