Dichotomains A and B: two new highly oxygenated phenolic derivatives from Dicranopteris dichotoma.
Li, Xiao-Li; Cheng, Xiao; Yang, Liu-Meng; Wang, Rui-Rui; Zheng, Yong-Tang; Xiao, Wei-Lie; Zhao, Yu; Xu, Gang; Lu, Yang; Chang, Ying; Zheng, Qi-Tai; Zhao, Qin-Shi; Sun, Han-Dong; Organic letters 8 (2006) 1937–1940; doi:10.1021/ol060535i

data_1505961
_publ_section_title
;
 Dichotomains A and B: two new highly oxygenated phenolic derivatives from
 Dicranopteris dichotoma.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              1937
_journal_page_last               1940
_journal_paper_doi               10.1021/ol060535i
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H26 O13,(H2O)4'
_chemical_formula_sum            'C23 H34 O17'
_chemical_formula_weight         582.50
_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                 111.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.594(2)
_cell_length_b                   9.7400(19)
_cell_length_c                   13.117(3)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.81
_cell_volume                     1381.9(6)
_computing_cell_refinement       'SCALE(Otwinowski & Minor,1996)'
_computing_data_collection       'DENZO(Otwinowski & Minor,1996)'
_computing_data_reduction        'SCALE(Otwinowski & Minor,1996)'
_computing_molecular_graphics    'ORTEPII(Johnson,1976) and PLUTON(Spek,1990)'
_computing_publication_material  'SHELXL97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'MAC DIP 2030K'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotate anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+3.7114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                2633
_reflns_number_total             2753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol060535isi20060303_102145.cif
_cod_data_source_block           d4690
_cod_original_cell_volume        1381.9(5)
_cod_database_code               1505961