Antibacterial Salinaphthoquinones from a Strain of the Bacterium <i>Salinispora arenicola</i> Recovered from the Marine Sediments of St. Peter and St. Paul Archipelago, Brazil.
da Silva, Alison B.; Silveira, Edilberto R.; Wilke, Diego V.; Ferreira, Elhton G.; Costa-Lotufo, Leticia V; Torres, Maria Conceição M; Ayala, Alejandro Pedro; Costa, Wendell S.; Canuto, Kirley M.; de Araújo-Nobre, Alyne R; Araújo, Ana Jérsia; Filho, José Delano B Marinho; Pessoa, Otilia Deusdenia L.; Journal of natural products 82 (2019) 1831–1838; doi:10.1021/acs.jnatprod.9b00062

data_1552678
_publ_section_title
;
 Antibacterial Salinaphthoquinones from a Strain of the Bacterium
 <i>Salinispora arenicola</i> Recovered from the Marine Sediments of St.
 Peter and St. Paul Archipelago, Brazil.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              1831
_journal_page_last               1838
_journal_paper_doi               10.1021/acs.jnatprod.9b00062
_journal_volume                  82
_journal_year                    2019
_chemical_formula_moiety         'C17 H15 N O5, 2(H2 O)'
_chemical_formula_sum            'C17 H19 N O7'
_chemical_formula_weight         349.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                104.560(6)
_cell_angle_beta                 100.175(7)
_cell_angle_gamma                107.218(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5548(16)
_cell_length_b                   9.708(2)
_cell_length_c                   13.168(3)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.93
_cell_volume                     859.3(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295.85
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.933
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1489 before and 0.0832 after correction. The Ratio of minimum to maximum transmission is 0.7007. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       irregular
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0866P)^2^+0.2368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1961
_reflns_number_total             3947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b00062_si_003.cif
_cod_data_source_block           bra213a6adeep4
_cod_database_code               1552678
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H8(0.063) H3(0.074) H14A(0.079) H11A(0.108) H11B(0.108)
 H11C(0.108) H1WA(0.224) H1WB(0.224) H2WA(0.21) H2WB(0.21) H16A(0.127)
 H16B(0.127) H16C(0.127) H17A(0.136) H17B(0.136) H17C(0.136)
 Fixed X: H8(0.214629) H3(0.321376) H11A(0.059953) H11B(0.145868)
 H11C(0.281309) H1WA(0.573413) H1WB(0.726152) H2WA(0.863655) H2WB(1.012866)
 H16A(-0.310454) H16B(-0.303338) H16C(-0.433089) H17A(0.508675) H17B(0.423816)
 H17C(0.408316)
 Fixed Y: H8(0.30734) H3(0.91655) H11A(0.016208) H11B(0.052316) H11C(0.057295)
 H1WA(0.808328) H1WB(0.782604) H2WA(0.623833) H2WB(0.691816) H16A(0.013215)
 H16B(0.159829) H16C(0.108338) H17A(0.380373) H17B(0.402285) H17C(0.239057)
 Fixed Z: H8(0.521895) H3(0.531524) H11A(0.284094) H11B(0.409263)
 H11C(0.331688) H1WA(0.282773) H1WB(0.254573) H2WA(0.273583) H2WB(0.23366)
 H16A(-0.102195) H16B(-0.133577) H16C(-0.059425) H17A(0.147772) H17B(0.037888)
 H17C(0.041565)
;
_shelx_res_checksum              51519
_shelx_hkl_checksum              60264
_olex2_submission_special_instructions 'No special instructions were received'