Anti-Lymphangiogenic Alkaloids from the Zoanthid <i>Zoanthus vietnamensis</i> Collected in Taiwan.
Chen, Shu-Rong; Wang, Shih-Wei; Chang, Fang-Rong; Cheng, Yuan-Bin; Journal of natural products 82 (2019) 2790–2799; doi:10.1021/acs.jnatprod.9b00451

data_1552573
_publ_section_title
;
 Anti-Lymphangiogenic Alkaloids from the Zoanthid <i>Zoanthus
 vietnamensis</i> Collected in Taiwan.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2790
_journal_page_last               2799
_journal_paper_doi               10.1021/acs.jnatprod.9b00451
_journal_volume                  82
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_sum            'C30 H39 N O7'
_chemical_formula_weight         525.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 101.326(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0638(3)
_cell_length_b                   16.6186(5)
_cell_length_c                   18.1526(6)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.5522
_cell_measurement_theta_min      2.4824
_cell_volume                     2681.04(15)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29914
_diffrn_reflns_point_group_measured_fraction_full 0.842
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.604
_diffrn_reflns_theta_min         2.482
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 3455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         8151
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.8295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.781
_reflns_Friedel_fraction_max     0.797
_reflns_number_gt                7896
_reflns_number_total             8151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np9b00451_si_004.cif
_cod_data_source_block           cu_181206lt_0m_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1552573
_shelxl_version_number           2014/6
_shelx_res_checksum              9235
_shelx_hkl_checksum              58712
_shelx_fab_checksum              57013