Absolute configuration of strictosidinic acid
de Castro, Rosane; da Matos, Carolina; Nascimento, Cláudia A. do; Oliveira, Cecília M. A.; Kato, Lucília; Lião, Luciano M.; Sabino, José R.; Acta Crystallographica Section C 68 (2012) m94–m96; doi:10.1107/S0108270112010372

data_2018459
_publ_section_title
;
 Absolute configuration of strictosidinic acid
;
_journal_coeditor_code           LG3078
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m94
_journal_page_last               m96
_journal_paper_doi               10.1107/S0108270112010372
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na (C26 H32 N2 O9) (H2 O)2] Cl, H2 O'
_chemical_formula_moiety         'C26 H36 N2 Na O11 +, Cl -, H2 O'
_chemical_formula_sum            'C26 H38 Cl N2 Na O12'
_chemical_formula_weight         629.02
_chemical_name_systematic
;
poly[[diaqua((2<i>S</i>,3<i>R</i>,4<i>S</i>)-3-ethenyl-2-(\b-D-
glucopyranosyloxy)-4-{[(1<i>S</i>)-2,3,4,9-tetrahydro-1<i>H</i>-
pyrido[3,4-<i>b</i>]indol-2-ium-1-yl]methyl}-3,4-dihydro-2<i>H</i>-
pyran-5-carboxylate)sodium] chloride monohydrate]
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6419(4)
_cell_length_b                   16.2205(8)
_cell_length_c                   23.4299(12)
_cell_measurement_reflns_used    4095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.6
_cell_measurement_theta_min      3.3
_cell_volume                     2904.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX DUO'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22917
_diffrn_reflns_theta_full        66.61
_diffrn_reflns_theta_max         66.61
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.8348
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.262
_refine_ls_abs_structure_details 'Flack (1983), 2134 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+0.2377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                4390
_reflns_number_total             5062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3078.cif
_cod_data_source_block           I
_cod_database_code               2018459
_cod_database_fobs_code          2018459