(+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity.
Gény, Charlotte; Abou Samra, Alma; Retailleau, Pascal; Iorga, Bogdan I.; Nedev, Hristo; Awang, Khalijah; Roussi, Fanny; Litaudon, Marc; Dumontet, Vincent; Journal of natural products 80 (2017) 3179–3185; doi:10.1021/acs.jnatprod.7b00494

data_1548140
_publ_section_title
;
 (+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma
 latifolium with Pro-Apoptotic Activity.
;
_journal_issue                   12
_journal_name_full               'Journal of natural products'
_journal_page_first              3179
_journal_page_last               3185
_journal_paper_doi               10.1021/acs.jnatprod.7b00494
_journal_volume                  80
_journal_year                    2017
_chemical_formula_moiety         'C26 H28 O6'
_chemical_formula_sum            'C26 H28 O6'
_chemical_formula_weight         436.48
_chemical_name_systematic
; 
 5-hydroxy-3-(hydroxy(5-(4-methylpent-3-en-1-yl)-1,2,3,6-
tetrahydro-[1,1'-biphenyl]-2-yl)methylene)-6-methoxycyclohex-5
-ene-1,2,4-trione 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.147(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2616(18)
_cell_length_b                   7.3548(5)
_cell_length_c                   26.7947(19)
_cell_measurement_reflns_used    7642
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      6.6
_cell_volume                     4543.4(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_type
'RAPID II large area curved imaging plate detector '
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'OSMIC CMF optics'
_diffrn_radiation_source         'RIGAKU microfocus rotating anode mm007HF'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27198
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.221
_diffrn_reflns_theta_min         6.613
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'FS_ABSCOR (Rigaku, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+2.3207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4887
_reflns_number_total             8181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np7b00494_si_002.cif
_cod_data_source_block           cg1-125-5-cryo
_cod_depositor_comments          'Adding full bibliography for 1548140.cif.'
_cod_database_code               1548140
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              33975
_shelx_hkl_checksum              69094