Integrating Molecular Networking and <sup>1</sup>H NMR To Target the Isolation of Chrysogeamides from a Library of Marine-Derived Penicillium Fungi.
Hou, Xue-Mei; Li, Yue-Ying; Shi, Yun-Wei; Fang, Yao-Wei; Chao, Rong; Gu, Yu-Cheng; Wang, Chang-Yun; Shao, Chang-Lun; The Journal of organic chemistry 84 (2019) 1228–1237; doi:10.1021/acs.joc.8b02614

data_4037541
_publ_section_title
;
 Integrating Molecular Networking and <sup>1</sup>H NMR To Target the
 Isolation of Chrysogeamides from a Library of Marine-Derived Penicillium
 Fungi.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1228
_journal_page_last               1237
_journal_paper_doi               10.1021/acs.joc.8b02614
_journal_volume                  84
_journal_year                    2019
_chemical_absolute_configuration rw
_chemical_formula_sum            'C36 H57 N5 O7'
_chemical_formula_weight         671.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.1512(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.18193(18)
_cell_length_b                   9.22358(7)
_cell_length_c                   16.79917(11)
_cell_measurement_reflns_used    21606
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9630
_cell_measurement_theta_min      5.0710
_cell_volume                     3876.44(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26811
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.202
_diffrn_reflns_theta_max         67.202
_diffrn_reflns_theta_min         3.533
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 2970 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.747
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0425
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                6665
_reflns_number_total             6809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b02614_si_002.cif
_cod_data_source_block           1611025_sq
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4037541
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.926
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              4187
_shelx_hkl_checksum              60233
_shelx_fab_checksum              61888