Naquihexcin A, a S-Bridged Pyranonaphthoquinone Dimer Bearing an Unsaturated Hexuronic Acid Moiety from a Sponge-Derived Streptomyces sp. HDN-10-293.
Che, Qian; Tan, Hongsheng; Han, Xiaoning; Zhang, Xiaomin; Gu, Qianqun; Zhu, Tianjiao; Li, Dehai; Organic letters 18 (2016) 3358–3361; doi:10.1021/acs.orglett.6b01485

data_1543526
_publ_section_title
;
 Naquihexcin A, a S-Bridged Pyranonaphthoquinone Dimer Bearing an
 Unsaturated Hexuronic Acid Moiety from a Sponge-Derived Streptomyces sp.
 HDN-10-293.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3358
_journal_page_last               3361
_journal_paper_doi               10.1021/acs.orglett.6b01485
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_sum            'C35 H38 O15 S'
_chemical_formula_weight         730.71
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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                   13.5014(9)
_cell_length_b                   15.6835(9)
_cell_length_c                   16.2260(11)
_cell_measurement_reflns_used    2227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0200
_cell_measurement_theta_min      3.9330
_cell_volume                     3435.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8050
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.8197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0613
_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 w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.4188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                4040
_reflns_number_total             5124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol6b01485_si_002.cif
_cod_data_source_block           exp_6125
_cod_depositor_comments          'Adding full bibliography for 1543526.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1543526