Octaminomycins A and B, Cyclic Octadepsipeptides Active against Plasmodium falciparum.
Jang, Jun-Pil; Nogawa, Toshihiko; Futamura, Yushi; Shimizu, Takeshi; Hashizume, Daisuke; Takahashi, Shunji; Jang, Jae-Hyuk; Ahn, Jong Seog; Osada, Hiroyuki; Journal of natural products 80 (2017) 134–140; doi:10.1021/acs.jnatprod.6b00758

data_1545003
_publ_section_title
;
 Octaminomycins A and B, Cyclic Octadepsipeptides Active against
 Plasmodium falciparum.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              134
_journal_page_last               140
_journal_paper_doi               10.1021/acs.jnatprod.6b00758
_journal_volume                  80
_journal_year                    2017
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C53 H76 N8 O11, 1.5(C4 H8 O2), H2 O'
_chemical_formula_sum            'C59 H90 N8 O15'
_chemical_formula_weight         1151.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1520(8)
_cell_length_b                   16.7802(12)
_cell_length_c                   35.226(3)
_cell_measurement_reflns_used    62343
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      1.16
_cell_volume                     6591.9(9)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SV
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.866
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            61176
_diffrn_reflns_point_group_measured_fraction_full 0.822
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.156
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 1740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.522
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9800
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.524
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.1145
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2857
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.767
_reflns_Friedel_fraction_max     0.786
_reflns_number_gt                5297
_reflns_number_total             9800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np6b00758_si_001.cif
_cod_data_source_block           08008WE53502
_cod_depositor_comments          'Adding full bibliography for 1545003.cif.'
_cod_original_cell_volume        6591.9(8)
_cod_database_code               1545003
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-3
_shelx_res_checksum              59541
_shelx_hkl_checksum              6171