Pentacyclic antibiotics from a tidal mud flat-derived actinomycete.
Moon, Kyuho; Chung, Beomkoo; Shin, Yoonho; Rheingold, Arnold L.; Moore, Curtis E.; Park, Sung Jean; Park, Sunghyouk; Lee, Sang Kook; Oh, Ki-Bong; Shin, Jongheon; Oh, Dong-Chan; Journal of natural products 78 (2015) 524–529; doi:10.1021/np500736b

data_1518416
_publ_section_title
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 Pentacyclic antibiotics from a tidal mud flat-derived actinomycete.
;
_journal_issue                   3
_journal_name_full               'Journal of natural products'
_journal_page_first              524
_journal_page_last               529
_journal_paper_doi               10.1021/np500736b
_journal_volume                  78
_journal_year                    2015
_chemical_formula_sum            'C34 H35 N O14'
_chemical_formula_weight         681.63
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.3870(12)
_cell_angle_beta                 87.5550(11)
_cell_angle_gamma                74.7080(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4957(3)
_cell_length_b                   12.0298(4)
_cell_length_c                   17.8347(7)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.48
_cell_volume                     1548.85(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14404
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         68.27
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.191
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                8606
_reflns_number_total             8792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np500736b_si_002.cif
_cod_data_source_block           sio42
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518416.cif.
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_cod_original_sg_symbol_H-M      P1
_cod_database_code               1518416