Bioactive Phenanthrene and Bibenzyl Derivatives from the Stems of Dendrobium nobile.
Zhou, Xue-Ming; Zheng, Cai-Juan; Gan, Li-She; Chen, Guang-Ying; Zhang, Xiao-Peng; Song, Xiao-Ping; Li, Gao-Nan; Sun, Chong-Ge; Journal of natural products 79 (2016) 1791–1797; doi:10.1021/acs.jnatprod.6b00252

data_1543773
_publ_section_title
;
 Bioactive Phenanthrene and Bibenzyl Derivatives from the Stems of
 Dendrobium nobile.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              1791
_journal_page_last               1797
_journal_paper_doi               10.1021/acs.jnatprod.6b00252
_journal_volume                  79
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C15 H16 O4, 1.5(H2 O)'
_chemical_formula_sum            'C15 H19 O5.5'
_chemical_formula_weight         287.30
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0841(2)
_cell_length_b                   20.4600(4)
_cell_length_c                   12.6447(2)
_cell_measurement_reflns_used    4857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.605
_cell_measurement_theta_min      2.1455
_cell_volume                     2867.57(9)
_computing_cell_refinement       SMART
_computing_data_collection       SMART,(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7171
_diffrn_reflns_theta_full        67.12
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8695
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker,2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_coef       0.00170(18)
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0598P)^2^+0.6620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                2473
_reflns_number_total             2551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np6b00252_si_002.cif
_cod_data_source_block           sh-4-1-12
_cod_depositor_comments
;

2017-03-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_Hall     'C 2c 2 '
_cod_original_formula_moiety     'C30 H38 O11'
_cod_original_formula_sum        'C30 H38 O11'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     574.60
_cod_database_code               1543773