Pseudellones A-C, Three Alkaloids from the Marine-Derived Fungus Pseudallescheria ellipsoidea F42-3.
Liu, Wei; Li, Hou-Jin; Xu, Meng-Yang; Ju, Ying-Chen; Wang, Lai-You; Xu, Jun; Yang, De-Po; Lan, Wen-Jian; Organic letters 17 (2015) 5156–5159; doi:10.1021/acs.orglett.5b02311

data_1555293
_publ_section_title
;
 Pseudellones A-C, Three Alkaloids from the Marine-Derived Fungus
 Pseudallescheria ellipsoidea F42-3.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5156
_journal_page_last               5159
_journal_paper_doi               10.1021/acs.orglett.5b02311
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C9 H7 N O2'
_chemical_formula_sum            'C9 H7 N O2'
_chemical_formula_weight         161.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3299(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.41890(5)
_cell_length_b                   10.48312(13)
_cell_length_c                   16.03096(17)
_cell_measurement_reflns_used    8150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7250
_cell_measurement_theta_min      5.0340
_cell_volume                     739.405(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2417
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -98.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034  125.0000  -90.0000 96

  2 omega -126.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034  -99.0000 -150.0000 47

  3 omega -119.00  -73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034 -125.0000  -30.0000 46

  4 omega -126.00  -79.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034  -99.0000   60.0000 47

  5 omega   15.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   57.0000   90.0000 100

  6 omega  -30.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2034  -57.0000  120.0000 100

  7 omega   24.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000  -30.0000 98

  8 omega   21.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -77.0000  120.0000 113

  9 omega   16.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -97.0000   70.1278 94

 10 omega   26.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000 -180.0000 51

 11 omega   23.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000   30.0000 46

 12 omega   26.00  129.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -61.0000  120.0000 103

 13 omega   24.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000  120.0000 98

 14 omega   23.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000   90.0000 46

 15 omega   26.00   77.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000  -30.0000 51

 16 omega   26.00  129.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -61.0000  -90.0000 103

 17 omega   26.00  129.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -61.0000 -180.0000 103

 18 omega   24.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000  -60.0000 98

 19 omega   23.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000    0.0000 46

 20 omega   52.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   15.0000  -90.0000 126

 21 omega   24.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000 -150.0000 98

 22 omega   71.00  174.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000   30.0000 103

 23 omega   23.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000 -120.0000 46

 24 omega   73.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  125.0000  120.0000 103

 25 omega   72.00  174.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   45.0000 -180.0000 102

 26 omega   24.00  132.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -146.0000  117.0000 108

 27 omega   15.00  109.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -94.0000  -30.0000 94

 28 omega   71.00  174.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000  150.0000 103

 29 omega   15.00  137.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -85.0000  -82.3041 122

 30 omega   21.00  134.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -77.0000    0.0000 113

 31 omega   15.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   57.0000 -150.0000 100

 32 omega   15.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.2034   57.0000  -30.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0763126000
_diffrn_orient_matrix_UB_12      0.1188653000
_diffrn_orient_matrix_UB_13      -0.0544076000
_diffrn_orient_matrix_UB_21      -0.0649444000
_diffrn_orient_matrix_UB_22      -0.0857349000
_diffrn_orient_matrix_UB_23      -0.0776696000
_diffrn_orient_matrix_UB_31      -0.3355299000
_diffrn_orient_matrix_UB_32      -0.0104456000
_diffrn_orient_matrix_UB_33      0.0180238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13713
_diffrn_reflns_theta_full        71.82
_diffrn_reflns_theta_max         71.82
_diffrn_reflns_theta_min         5.05
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1343
_reflns_number_total             1448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02311_si_001.cif
_cod_data_source_block           lwj_31-40-1_140921
_cod_database_code               1555293
_reflns_odcompleteness_completeness 98.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C2(H2A), C5(H5), C7(H7), C6(H6)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'