Bioactive norditerpenoids from Flickingeria fimbriata
Chen, Jin-Long; Zhao, Zhi-Min; Xue, Xue; Tang, Gui-Hua; Zhu, Long-Ping; Yang, De-Po; Jiang, Lin; RSC Adv. 4 (2014) 14447–; doi:10.1039/C4RA00835A

data_7235513
_publ_section_title
;
 Bioactive norditerpenoids from Flickingeria fimbriata
;
_journal_issue                   28
_journal_name_full               'RSC Adv.'
_journal_page_first              14447
_journal_paper_doi               10.1039/C4RA00835A
_journal_volume                  4
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H29 O4, 0.5(H2 O)'
_chemical_formula_sum            'C19 H30 O4.5'
_chemical_formula_weight         330.44
_chemical_name_common            'Flickinflimbric acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-28
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0224(3)
_cell_length_b                   10.29590(10)
_cell_length_c                   7.91170(10)
_cell_measurement_reflns_used    13617
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      71.6707
_cell_measurement_theta_min      4.0535
_cell_volume                     1775.29(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_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      153(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -114.00  -18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034  -57.0000   60.0000 96

  2 omega -118.00  -74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034 -125.0000 -180.0000 44

  3 omega  -66.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.2034   57.0000 -150.0000 93

  4 omega   32.00   81.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.2034 -125.0000  -30.0000 49

  5 omega  -72.00  -40.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000   45.0000  -90.0000 32

  6 omega -161.00 -121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000 -125.0000 -150.0000 40

  7 omega   31.00  115.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000    0.0000 84

  8 omega  112.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   26.0000   26.0000 64

  9 omega   25.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000    0.0000 41

 10 omega   74.00  164.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  125.0000   30.0000 90

 11 omega   66.00  118.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000 -150.0000 52

 12 omega   29.00   55.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000 -120.0000 26

 13 omega   63.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -94.0000 -150.0000 32

 14 omega   56.00  117.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -61.0000   30.0000 61

 15 omega   19.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -94.0000 -150.0000 40

 16 omega   15.00  106.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -94.0000   30.0000 91

 17 omega   73.00  166.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   30.0000  150.0000 93

 18 omega   33.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000 -150.0000 30

 19 omega -121.00  -95.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.0784  -99.0000 -150.0000 26

 20 omega   53.00   80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784 -125.0000 -180.0000 27

 21 omega   56.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784   38.0000  120.0000 61

 22 omega  -74.00  -48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000   45.0000 -150.0000 26

 23 omega  -99.00  -68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -45.0000   60.0000 31

 24 omega   25.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -30.0000 -150.0000 34

 25 omega   94.00  122.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000  -90.0000 28

 26 omega   77.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  125.0000 -120.0000 27

 27 omega  148.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  125.0000 -120.0000 26

 28 omega   39.00   65.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000    0.0000 26

 29 omega -118.00  -73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.0784 -125.0000  -60.0000 45

 30 omega   15.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784   57.0000    0.0000 100

 31 omega   15.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784   57.0000  -90.0000 100

 32 omega    8.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784   77.0000  -60.0000 113

 33 omega   15.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784   57.0000 -150.0000 100

 34 omega    8.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784   77.0000   90.0000 113

 35 omega    8.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       42.0784   77.0000    0.0000 113

 36 omega -174.00  -90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -77.0000  150.0000 84

 37 omega -174.00  -61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -77.0000  -60.0000 113

 38 omega -174.00  -61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -77.0000   60.0000 113

 39 omega -174.00  -61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -95.0000  -77.0000    0.0000 113

 40 omega   66.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   77.0000 -120.0000 112

 41 omega   72.00  174.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   45.0000 -150.0000 102

 42 omega   52.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   15.0000  -30.0000 126

 43 omega   48.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -87.0000 -121.0000 26

 44 omega  101.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -87.0000 -121.0000 26

 45 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -81.0000    6.0000 26

 46 omega   76.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -81.0000    6.0000 26

 47 omega   33.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -15.0000  -30.0000 26

 48 omega  122.00  148.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -15.0000  -30.0000 26

 49 omega   22.00   68.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -94.0000    0.0000 46

 50 omega   46.00  100.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000 -180.0000 54

 51 omega   34.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000   30.0000 26

 52 omega   38.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000  -90.0000 26

 53 omega   40.00   79.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -77.0000 -120.0000 39

 54 omega   49.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000   60.0000 27

 55 omega   81.00  107.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000   60.0000 26

 56 omega   84.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -59.0000  -18.0000 44

 57 omega   76.00  102.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  125.0000  120.0000 26

 58 omega  145.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  125.0000  120.0000 31

 59 omega  129.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   77.0000   90.0000 39

 60 omega  102.00  131.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   45.0000  -30.0000 29

 61 omega   31.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000  -30.0000 26

 62 omega   70.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000  -30.0000 51

 63 omega   94.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000  120.0000 26

 64 omega   47.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -45.0000 -120.0000 26

 65 omega   71.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -94.0000  150.0000 26

 66 omega   82.00  108.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000 -125.0000   90.0000 26

 67 omega  142.00  168.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  125.0000   90.0000 26

 68 omega   71.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   61.0000   90.0000 26

 69 omega   78.00  104.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -15.0000 -180.0000 26

 70 omega   73.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000  -98.0000 -131.0000 36
;
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0135470000
_diffrn_orient_matrix_UB_12      0.1250243000
_diffrn_orient_matrix_UB_13      0.1057060000
_diffrn_orient_matrix_UB_21      -0.0195249000
_diffrn_orient_matrix_UB_22      -0.0684687000
_diffrn_orient_matrix_UB_23      0.1567450000
_diffrn_orient_matrix_UB_31      0.0665683000
_diffrn_orient_matrix_UB_32      -0.0455652000
_diffrn_orient_matrix_UB_33      0.0544467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21727
_diffrn_reflns_theta_full        71.81
_diffrn_reflns_theta_max         71.81
_diffrn_reflns_theta_min         4.06
_diffrn_source                   'Nova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+0.8359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                3274
_reflns_number_total             3449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00835a2.cif
_cod_data_source_block           cjl_4_130527_2
_cod_depositor_comments
;

2025-04-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C38 H58 O9'
_cod_original_formula_weight         658.84
_cod_original_formula_moiety         'C38 H58 O8, 0.5(O2)'
_cod_original_formula_units_Z            2
_cod_database_code               7235513
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97