Abyssomicin E, a highly functionalized polycyclic metabolite from Streptomyces species.
Niu, Xue-Mei; Li, Sheng-Hong; Görls, Helmar; Schollmeyer, Dieter; Hilliger, Matthias; Grabley, Susanne; Sattler, Isabel; Organic letters 9 (2007) 2437–2440; doi:10.1021/ol0705999

data_1505398
_publ_contact_author
;
        Udo Gra\"fe
        Hans Kno\"ll-Institut f\"ur Naturstoff-Forschung
        Beutenbergstrasse 11
        D-07745 Jena
        Germany
;
_publ_section_title
;
 Abyssomicin E, a highly functionalized polycyclic metabolite from
 Streptomyces species.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2437
_journal_page_last               2440
_journal_paper_doi               10.1021/ol0705999
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C21 H30 O9'
_chemical_formula_weight         426.45
_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                 93.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.118(3)
_cell_length_b                   19.012(3)
_cell_length_c                   11.942(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      36
_cell_volume                     2066.0(11)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Dr\"ager, 1971)'
_computing_molecular_graphics    SHELXL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8773
_diffrn_reflns_theta_full        74.20
_diffrn_reflns_theta_max         74.20
_diffrn_reflns_theta_min         3.71
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Corinc (Dr\"ager, 1971)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+1.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1581
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                7326
_reflns_number_total             8003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0705999si20070426_121325.cif
_cod_data_source_block           cth90
_cod_original_cell_volume        2066.0(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1505398