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_1552679
_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         'C18 H15 N O5'
_chemical_formula_sum            'C18 H15 N O5'
_chemical_formula_weight         325.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.007(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8289(6)
_cell_length_b                   6.8772(3)
_cell_length_c                   16.9481(7)
_cell_measurement_reflns_used    8642
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.52
_cell_volume                     1532.88(11)
_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      300.78
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23319
_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         28.280
_diffrn_reflns_theta_min         2.527
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.836
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.6159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2890
_reflns_number_total             3792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b00062_si_002.cif
_cod_data_source_block           bra213a6acd1
_cod_database_code               1552679
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.918
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.071) H1A(0.072) H8(0.04) H3A(0.05) H14(0.048) H11A(0.077)
 H11B(0.077) H11C(0.077) H17A(0.097) H17B(0.097) H18A(0.08) H18B(0.08)
 H18C(0.08)
 Fixed X: H3(0.114035) H1A(0.620254) H8(0.419544) H3A(0.485703) H14(0.072975)
 H11A(0.195711) H11B(0.250744) H11C(0.310099) H18A(0.253262) H18B(0.180481)
 H18C(0.278195)
 Fixed Y: H3(0.670612) H1A(0.078736) H8(0.308495) H3A(0.261015) H14(0.92127)
 H11A(0.409852) H11B(0.611612) H11C(0.420322) H18A(0.906414) H18B(1.048771)
 H18C(0.968603)
 Fixed Z: H3(0.413023) H1A(0.35161) H8(0.581044) H3A(0.266275) H14(0.177031)
 H11A(0.599624) H11B(0.618942) H11C(0.654147) H18A(0.37845) H18B(0.315043)
 H18C(0.297878)
;
_shelx_res_checksum              4872
_shelx_hkl_checksum              39084
_olex2_submission_special_instructions 'No special instructions were received'