Structural Characterization and Assessment of the Cytotoxicity of 2,3-Dihydro-1H-indene Derivatives and Coumarin Glucosides from the Bark of Streblus indicus.
He, Ruijie; Huang, Xishan; Zhang, Yanjun; Wu, Liangdeng; Nie, Hui; Zhou, Dexiong; Liu, Buming; Deng, Shengping; Yang, Ruiyun; Huang, Shuai; Nong, Zhijie; Li, Jun; Huang, Yan; Journal of natural products 79 (2016) 2472–2478; doi:10.1021/acs.jnatprod.6b00306

data_1544246
_publ_section_title
;
 Structural Characterization and Assessment of the Cytotoxicity of
 2,3-Dihydro-1H-indene Derivatives and Coumarin Glucosides from the Bark
 of Streblus indicus.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2472
_journal_page_last               2478
_journal_paper_doi               10.1021/acs.jnatprod.6b00306
_journal_volume                  79
_journal_year                    2016
_chemical_formula_moiety         'C21 H24 O6, 0.5(C H4 O)'
_chemical_formula_sum            'C21.5 H26 O6.5'
_chemical_formula_weight         388.42
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2014-12-03
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                93.952(2)
_cell_angle_beta                 103.777(2)
_cell_angle_gamma                90.502(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9728(4)
_cell_length_b                   13.5806(6)
_cell_length_c                   16.6376(7)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      65.62
_cell_measurement_theta_min      5.08
_cell_volume                     1963.72(15)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35146
_diffrn_reflns_theta_full        65.88
_diffrn_reflns_theta_max         65.88
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.028608
_diffrn_source_voltage           44.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.7954
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.173
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.9433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                5861
_reflns_number_total             6401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np6b00306_si_002.cif
_cod_data_source_block           hrj-jqss-11
_cod_depositor_comments
;
          Adding full bibliography for 1544246.cif.

2019-02-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C43 H52 O13'
_cod_original_formula_weight         776.85
_cod_original_formula_moiety         '2(C21 H24 O6), C H4 O'
_cod_original_formula_units_Z            2
_cod_database_code               1544246