Przewalskone: a cytotoxic adduct of a danshenol type terpenoid and an icetexane diterpenoid via hetero-Diels-Alder reaction from Salvia przewalskii
Gang Xu; Xing-Wei Yang; Chun-Yan Wu; Xiao-Nian Li; Jia Su; Xu Deng; Yan Li; Hong-Bo Qin; Li-Xin Yang; Qin-Shi Zhao; Chem.Commun. 48 (2012) 4438–; doi:10.1039/c2cc30405h

data_7107604
_publ_section_title
;
 Przewalskone: a cytotoxic adduct of a danshenol type terpenoid and an
 icetexane diterpenoid via hetero-Diels-Alder reaction from Salvia
 przewalskii
;
_journal_name_full               Chem.Commun.
_journal_page_first              4438
_journal_paper_doi               10.1039/c2cc30405h
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         '4(C41 H44 O7), 3(C H4 O), H2 O'
_chemical_formula_sum            'C41.75 H47.5 O8'
_chemical_formula_weight         677.30
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.5849(6)
_cell_length_b                   11.4526(3)
_cell_length_c                   26.7997(8)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.03
_cell_measurement_theta_min      3.76
_cell_volume                     7225.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            61992
_diffrn_reflns_theta_full        68.03
_diffrn_reflns_theta_max         68.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1831
_refine_ls_number_reflns         22414
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1571P)^2^+0.6330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                16541
_reflns_number_total             22414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30405h.txt
_cod_data_source_block           cu_sxg_33a_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7107604