Total synthesis of quinolactacin-H from marine-derived Penicillium sp. ENP701 and biological activities
Zhu, Jin-xin; Lu, Yaojia; Chen, Jun; Chen, Jianwei; Zhang, Huawei; Bao, Xiaoze; Ye, Xinyi; Wang, Hong; RSC Advances 10 (2020) 24251–24254; doi:10.1039/D0RA05244B

data_7240784
_publ_section_title
;
 Total synthesis of quinolactacin-H from marine-derived Penicillium sp.
 ENP701 and biological activities
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              24251
_journal_page_last               24254
_journal_paper_doi               10.1039/D0RA05244B
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        separation
_chemical_formula_sum            'C32 H37 Cl Mg N4 O6'
_chemical_formula_weight         633.42
_chemical_melting_point          289.5
_chemical_name_common
'3-sec-butyl-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H) --dione'
_chemical_name_systematic
'3-sec-butyl-4-methyl-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H) --dione'
_chemical_properties_physical    ', Heat-sensitive'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
_audit_update_record
;
2016-11-14 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                84.977(2)
_cell_angle_beta                 82.117(2)
_cell_angle_gamma                72.4380(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1374(6)
_cell_length_b                   11.8740(6)
_cell_length_c                   13.7441(9)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1714.45(17)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_collection       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_reduction        'CrystalStructure (Rigaku,2007)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13318
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             668
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0184(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.1216
_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^)+(0.0216P)^2^+11.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2686
_reflns_number_gt                4103
_reflns_number_total             5938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra05244b2.cif
_cod_data_source_block           sll-180
_cod_depositor_comments          'Adding full bibliography for 7240784.cif.'
_cod_original_formula_moiety     530.2
_cod_database_code               7240784