Chaetominine, a cytotoxic alkaloid produced by endophytic Chaetomium sp. IFB-E015.
Jiao, Rui H.; Xu, Shu; Liu, Jun Y.; Ge, Hui M.; Ding, Hui; Xu, Chen; Zhu, Hai L.; Tan, Ren X.; Organic letters 8 (2006) 5709–5712; doi:10.1021/ol062257t

data_1506283
_publ_section_title
;
 Chaetominine, a cytotoxic alkaloid produced by endophytic Chaetomium sp.
 IFB-E015.
;
_journal_issue                   25
_journal_name_full               'Organic letters'
_journal_page_first              5709
_journal_page_last               5712
_journal_paper_doi               10.1021/ol062257t
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C30 H20 N3 O3'
_chemical_formula_weight         470.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4630(17)
_cell_length_b                   9.3650(19)
_cell_length_c                   26.305(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2084.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4458
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             980
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.1026
_refine_ls_shift/su_max          0.366
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2805
_refine_ls_wR_factor_ref         0.3484
_reflns_number_gt                2391
_reflns_number_total             4095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol062257tsi20060911_100251.cif
_cod_data_source_block           x
_cod_database_code               1506283