Structure and biosynthesis of kendomycin, a carbocyclic ansa-compound from Streptomyces
Bode, Helge B.; Zeeck, Axel; Journal of the Chemical Society, Perkin Transactions 1  (2000) 323–; doi:10.1039/a908387a

data_7203936
_publ_section_title
;
 Structure and biosynthesis of kendomycin, a carbocyclic ansa-compound
 from Streptomyces
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              323
_journal_paper_doi               10.1039/a908387a
_journal_year                    2000
_chemical_formula_sum            'C29 H42 O6'
_chemical_formula_weight         486.63
_chemical_name_common            Kendomycin
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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            4
_cell_length_a                   10.032(2)
_cell_length_b                   10.900(2)
_cell_length_c                   24.779(5)
_cell_measurement_temperature    133(2)
_cell_volume                     2709.6(9)
_computing_cell_refinement       'SAINT 5.00 (Bruker, 1997)'
_computing_data_collection       'SMART 5.050 (Bruker, 1997-98)'
_computing_data_reduction        'SAINT 5.00 (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick,1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Stoe-Siemens-Huber four circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6219
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   'semi empirical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         .160
_refine_diff_density_min         -.203
_refine_diff_density_rms         .043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6219
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.541
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0490P)^2^+0.0167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                4797
_reflns_number_total             6219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908387a.txt
_cod_data_source_block           makro
_cod_original_cell_volume        2709.4(9)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7203936