Higginsianins A and B, Two Diterpenoid α-Pyrones Produced by Colletotrichum higginsianum, with in Vitro Cytostatic Activity.
Cimmino, Alessio; Mathieu, Veronique; Masi, Marco; Baroncelli, Riccardo; Boari, Angela; Pescitelli, Gennaro; Ferderin, Marlène; Lisy, Romana; Evidente, Marco; Tuzi, Angela; Zonno, Maria Chiara; Kornienko, Alexander; Kiss, Robert; Evidente, Antonio; Journal of natural products 79 (2016) 116–125; doi:10.1021/acs.jnatprod.5b00779

data_1540720
_publ_section_title
;
 Higginsianins A and B, Two Diterpenoid \a-Pyrones Produced by
 Colletotrichum higginsianum, with in Vitro Cytostatic Activity.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              116
_journal_page_last               125
_journal_paper_doi               10.1021/acs.jnatprod.5b00779
_journal_volume                  79
_journal_year                    2016
_chemical_formula_moiety         'C27 H38 O4'
_chemical_formula_sum            'C27 H38 O4'
_chemical_formula_weight         426.57
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.370(10)
_cell_angle_beta                 79.85(2)
_cell_angle_gamma                69.870(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2340(10)
_cell_length_b                   10.3210(10)
_cell_length_c                   19.308(2)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.613
_cell_measurement_theta_min      3.404
_cell_volume                     1332.0(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.2969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16324
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS(Bruker 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8274
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.1026
_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^)+(0.1069P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2528
_reflns_number_gt                3310
_reflns_number_total             8274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np5b00779_si_002.cif
_cod_data_source_block           mic35
_cod_depositor_comments          'Adding full bibliography for 1540720.cif.'
_cod_database_code               1540720