Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction.
Gurung, Kshitij; Šimek, Petr; Jegorov, Jr, Alexandr; Palatinus, Lukáš; Acta crystallographica. Section C, Structural chemistry 80 (2024) 56–61; doi:10.1107/S2053229624001359

data_2312396
_publ_section_title
;
 Structure and absolute configuration of natural fungal product
 beauveriolide I, isolated from Cordyceps javanica, determined by 3D
 electron diffraction.
;
_journal_coeditor_code           NH3001
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              56
_journal_page_last               61
_journal_paper_doi               10.1107/S2053229624001359
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C27 H41 N3 O5'
_chemical_formula_moiety         'C27 H41 N3 O5'
_chemical_formula_sum            'C27 H41 N3 O5'
_chemical_formula_weight         487.6
_chemical_name_common            'Beauveriolide I'
_chemical_name_systematic
(3<i>R</i>,6<i>S</i>,9<i>S</i>,13<i>S</i>)-9-Benzyl-13-[(2<i>S</i>)-hexan-2-yl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.729(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.2744(4)
_cell_length_b                   5.0976(5)
_cell_length_c                   27.698(4)
_cell_measurement_reflns_used    13569
_cell_measurement_temperature    100
_cell_measurement_theta_max      0.791
_cell_measurement_theta_min      0.144
_cell_volume                     5473.5(10)
_computing_cell_refinement       PETS2
_computing_data_collection
;
RATS - an in-house software for data collection
;
_computing_data_reduction        PETS2
_computing_structure_refinement  Jana2020
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100
_diffrn_detector                 'ASI Cheetah'
_diffrn_measured_fraction_theta_full 0.70
_diffrn_measured_fraction_theta_max 0.70
_diffrn_measurement_device       'TEM FEI Tecnai G2 20'
_diffrn_measurement_method       'continuous rotation 3D ED'
_diffrn_measurement_specimen_support 'holey carbon grid'
_diffrn_radiation_probe          electron
_diffrn_radiation_source         'Lab6 cathode'
_diffrn_radiation_type           'electrons 200 keV'
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15190
_diffrn_reflns_reduction_process
;
Data set was processed in PETS2. Orientation of individual
 frames was optimized during the process. The optimized frames
 were then used to extract the final integrated intensities.
;
_diffrn_reflns_theta_full        0.791
_diffrn_reflns_theta_max         0.791
_diffrn_reflns_theta_min         0.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.1835
_exptl_crystal_description       'long, flat rods'
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.010000
_exptl_crystal_size_mid          0.000350
_exptl_crystal_size_min          0.000100
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details
'  3563 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.0000
_refine_ls_goodness_of_fit_ref   1.9083
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    370
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.0521
_refine_ls_shift/su_mean         0.0034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                4154
_reflns_number_total             6694
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            nh3001.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312396.cif.'
_cod_original_cell_volume        5473.6(9)
_cod_database_code               2312396