New duclauxamide from Penicillium manginii YIM PH30375 and structure revision of the duclauxin family.
Cao, Pei; Yang, Jing; Miao, Cui-Ping; Yan, Yijun; Ma, Ya-Tuan; Li, Xiao-Nian; Zhao, Li-Xing; Huang, Sheng-Xiong; Organic letters 17 (2015) 1146–1149; doi:10.1021/acs.orglett.5b00081

data_1554776
_publ_section_title
;
 New duclauxamide from Penicillium manginii YIM PH30375 and structure
 revision of the duclauxin family.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1146
_journal_page_last               1149
_journal_paper_doi               10.1021/acs.orglett.5b00081
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C30 H23 N O10, 0.6(C5 H5 N)'
_chemical_formula_sum            'C35 H26 N1.6 O10'
_chemical_formula_weight         604.95
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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            20
_cell_length_a                   13.8710(9)
_cell_length_b                   15.1622(9)
_cell_length_c                   64.627(4)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.97
_cell_measurement_theta_min      2.91
_cell_volume                     13592.0(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2455
_diffrn_reflns_av_sigmaI/netI    0.2913
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            70173
_diffrn_reflns_theta_full        66.10
_diffrn_reflns_theta_max         66.10
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_coef       0.00180(15)
_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   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2033
_refine_ls_number_reflns         22677
_refine_ls_number_restraints     464
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.2965
_refine_ls_R_factor_gt           0.1368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2977
_refine_ls_wR_factor_ref         0.3783
_reflns_number_gt                9752
_reflns_number_total             22677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b00081_si_002.cif
_cod_data_source_block           cu_hsx_zh13_cu_0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C165 H130 N8 O50'
_cod_original_formula_weight         3024.77
_cod_original_formula_moiety         '5(C30 H23 N O10), 3(C5 H5 N)'
_cod_original_formula_units_Z            4
_cod_database_code               1554776