Amaiouine, a cyclopeptide alkaloid from the leaves of Amaioua guianensis.
de Oliveira, Pollyanna Laurindo; Tanaka, Clara M. A.; Kato, Lucília; da Silva, Cleuza C.; Medina, Rebeca Previate; Moraes, Aline P.; Sabino, José R; de Oliveira, Cecília M A; Journal of natural products 72 (2009) 1195–1197; doi:10.1021/np8006028

data_1503680
_publ_section_title
;
 Amaiouine, a cyclopeptide alkaloid from the leaves of Amaioua guianensis.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1195
_journal_page_last               1197
_journal_paper_doi               10.1021/np8006028
_journal_volume                  72
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_compound_source        'natural product'
_chemical_formula_moiety         'C40 H38 N4 O5'
_chemical_formula_sum            'C40 H38 N4 O5'
_chemical_formula_weight         654.74
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-31T09:25:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.827(2)
_cell_length_b                   20.944(4)
_cell_length_c                   13.013(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_measurement_wavelength     1.5418
_cell_volume                     3495.9(10)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.012819
_diffrn_orient_matrix_UB_12      0.014166
_diffrn_orient_matrix_UB_13      0.072628
_diffrn_orient_matrix_UB_21      0.075599
_diffrn_orient_matrix_UB_22      -0.009623
_diffrn_orient_matrix_UB_23      -0.007951
_diffrn_orient_matrix_UB_31      0.012298
_diffrn_orient_matrix_UB_32      0.044554
_diffrn_orient_matrix_UB_33      -0.024849
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19232
_diffrn_reflns_theta_full        68.31
_diffrn_reflns_theta_max         68.31
_diffrn_reflns_theta_min         3.4
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        11
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0057(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         6561
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0911
_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
 [0.00000+1.00000exp(0.34(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0000+0.1872*P+(0.1709P)^2^+0.0000sin\q/\l]
 where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2627
_reflns_number_gt                4273
_reflns_number_total             6561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            np8006028_si_002.cif
_cod_data_source_block           agp10
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1503680