Alchivemycin A, a bioactive polycyclic polyketide with an unprecedented skeleton from Streptomyces sp.
Igarashi, Yasuhiro; Kim, Youngju; In, Yasuko; Ishida, Toshimasa; Kan, Yukiko; Fujita, Tsuyoshi; Iwashita, Takashi; Tabata, Hirokazu; Onaka, Hiroyasu; Furumai, Tamotsu; Organic letters 12 (2010) 3402–3405; doi:10.1021/ol1012982

data_1503102
_publ_section_title
;
 Alchivemycin A, a bioactive polycyclic polyketide with an unprecedented
 skeleton from Streptomyces sp.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3402
_journal_page_last               3405
_journal_paper_doi               10.1021/ol1012982
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C36 H55 Cl2 N O10'
_chemical_formula_weight         732.71
_chemical_name_systematic
;
 ?
;
_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                   10.613(3)
_cell_length_b                   10.756(3)
_cell_length_c                   33.591(8)
_cell_measurement_reflns_used    4469
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.27
_cell_volume                     3834.5(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            25257
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         190
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9358
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.063
_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   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9179
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+0.9316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2197
_reflns_number_gt                7315
_reflns_number_total             9179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1012982_si_002.cif
_cod_data_source_block           s522a22
_cod_original_cell_volume        3834.6(16)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1503102