Gunnilactams A-C, Macrocyclic Tetralactams from the Mycelial Culture of the Entomogenous Fungus Paecilomyces gunnii.
Zheng, Yongbiao; Zhang, Jiyan; Wei, Liufeng; Shi, Mianmian; Wang, Jifeng; Huang, Jianzhong; Journal of natural products 80 (2017) 1935–1938; doi:10.1021/acs.jnatprod.7b00060

data_1546143
_publ_section_title
;
 Gunnilactams A-C, Macrocyclic Tetralactams from the Mycelial Culture of
 the Entomogenous Fungus Paecilomyces gunnii.
;
_journal_issue                   6
_journal_name_full               'Journal of natural products'
_journal_page_first              1935
_journal_page_last               1938
_journal_paper_doi               10.1021/acs.jnatprod.7b00060
_journal_volume                  80
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H24 N4 O5'
_chemical_formula_sum            'C20 H24 N4 O5'
_chemical_formula_weight         404.2060
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4557(13)
_cell_length_b                   12.8247(17)
_cell_length_c                   15.429(2)
_cell_volume                     1871.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9964
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11388
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.104
_exptl_crystal_density_diffrn    1.4214
_exptl_crystal_F_000             848.4466
_refine_diff_density_max         0.4644
_refine_diff_density_min         -0.2679
_refine_diff_density_rms         0.0678
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.2(11)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.8625
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.5369
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.5369
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.1514
_refine_ls_shift/su_mean         0.0343
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.994
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                3255
_reflns_number_total             3285
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            np7b00060_si_003.cif
_cod_data_source_block           p
_cod_depositor_comments
;
Adding full bibliography for 1546142--1546143.cif.

2019-03-17
Changing absurd Z value.                 miguel
;
_cod_original_formula_moiety         '0.11(C20 H24 N4 O5)'
_cod_original_formula_units_Z            37
_cod_database_code               1546143
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C17(H17), C19(H19), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C23(H23a,H23b), C29(H29a,H29b)
2.c Me refined with riding coordinates:
 C21(H21a,H21b,H21c), C24(H24a,H24b,H24c), C28(H28a,H28b,H28c)
2.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C25(H25), C27(H27)
;