Two stereoisomeric pentacyclic oxindole alkaloids from <i>Uncaria tomentosa</i>: uncarine C and uncarine E
Muhammad, Ilias; Khan, Ikhlas A.; Fischer, Nikolaus H.; Fronczek, Frank R.; Acta Crystallographica Section C 57 (2001) 480–482; doi:10.1107/S0108270101000932

data_2011846
_publ_section_title
;
 Two stereoisomeric pentacyclic oxindole alkaloids from <i>Uncaria
 tomentosa</i>: uncarine C and uncarine E
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              480
_journal_page_last               482
_journal_paper_doi               10.1107/S0108270101000932
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C21 H24 N2 O4, C H Cl3'
_chemical_formula_sum            'C22 H25 Cl3 N2 O4'
_chemical_formula_weight         487.79
_chemical_name_common            pteropodine
_chemical_name_systematic
;
(1'S,3R,4'aS,5'aS,10'aS)-1,2,5',5'a,7',8',10',10'a-octahydro-1'-
methyl-2-oxo-spiro[3H-indole-3,6'(4'aH)-[1H]pyrano[3,4-
f]indolizine]-4'-carboxylic acid methyl ester, chloroform solvate
;
_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                 102.422(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3190(5)
_cell_length_b                   7.7083(7)
_cell_length_c                   16.8160(14)
_cell_measurement_reflns_used    5602
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.5
_cell_volume                     1179.68(16)
_computing_cell_refinement       'Denzo and Scalepak'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_av_sigmaI/netI    .080
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5602
_diffrn_reflns_theta_full        32.0
_diffrn_reflns_theta_max         32.0
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    .419
_exptl_absorpt_correction_T_max  .97
_exptl_absorpt_correction_T_min  .88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL Scalepack; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             508
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.16
_refine_diff_density_min         -.65
_refine_ls_abs_structure_details '740 Friedel pairs (Flack, 1983)'
_refine_ls_abs_structure_Flack   -.09(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .98
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_gt           .059
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0998P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .160
_reflns_number_gt                3176
_reflns_number_total             5101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1179.63(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011846