Cyclic Heptapeptides, Cordyheptapeptides C-E, from the Marine-Derived Fungus Acremonium persicinum SCSIO 115 and Their Cytotoxic Activities.
Chen, Ziming; Song, Yongxiang; Chen, Yuchan; Huang, Hongbo; Zhang, Weimin; Ju, Jianhua; Journal of natural products 75 (2012) 1215–1219; doi:10.1021/np300152d

data_1507804
_publ_section_title
;
 Cyclic Heptapeptides, Cordyheptapeptides C-E, from the Marine-Derived
 Fungus Acremonium persicinum SCSIO 115 and Their Cytotoxic Activities.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1215
_journal_page_last               1219
_journal_paper_doi               10.1021/np300152d
_journal_volume                  75
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C49 H69 N7 O10'
_chemical_formula_weight         916.11
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 99.9697(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.49951(14)
_cell_length_b                   13.38735(14)
_cell_length_c                   14.86156(15)
_cell_measurement_reflns_used    14371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2453
_cell_measurement_theta_min      3.0166
_cell_volume                     2449.31(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1441
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34409
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         71.2453
_diffrn_reflns_theta_min         3.0166
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25187
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.187
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8779
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                7789
_reflns_number_total             8779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np300152d_si_002.cif
_cod_data_source_block           czm
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1507804