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_1546142
_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 H30 N4 O5'
_chemical_formula_sum            'C20 H30 N4 O5'
_chemical_formula_weight         406.2216
_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             2016-10-13
_audit_creation_method
;
  Olex2 1.2
  (compiled Nov  5 2012 18:22:26, GUI svn.r4372)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8604(16)
_cell_length_b                   12.364(2)
_cell_length_c                   15.752(3)
_cell_measurement_reflns_used    8281
_cell_measurement_theta_max      28.311
_cell_measurement_theta_min      2.586
_cell_volume                     1920.4(6)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9251
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16804
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_min  0.926964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.0721 before and 0.0292 after correction.
The Ratio of minimum to maximum transmission is 0.9270.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.4058
_exptl_crystal_F_000             872.4455
_refine_diff_density_max         0.6937
_refine_diff_density_min         -0.5820
_refine_diff_density_rms         0.0889
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.4(11)
_refine_ls_d_res_high            0.7403
_refine_ls_d_res_low             9.7259
_refine_ls_goodness_of_fit_ref   1.0153
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     121
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0153
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+2.7265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.894
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                4410
_reflns_number_total             4584
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            np7b00060_si_002.cif
_cod_data_source_block           z0415m
_cod_depositor_comments
;
Adding full bibliography for 1546142--1546143.cif.

2019-03-17
Fixing original absurd Z value.                 miguel
;
_cod_original_formula_moiety         '0.11(C20 H30 N4 O5)'
_cod_original_formula_units_Z            38
_cod_original_cell_volume        1920.4(5)
_cod_database_code               1546142
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'