Biosynthetic Origin of Alchivemycin A, a New Polyketide fromStreptomycesand Absolute Configuration of Alchivemycin B
Kim, Youngju; In, Yasuko; Ishida, Toshimasa; Onaka, Hiroyasu; Igarashi, Yasuhiro; Organic Letters 15 (2013) 3514–; doi:10.1021/ol401071j

data_1512165
_publ_section_title
;
 Biosynthetic Origin of Alchivemycin A, a New Polyketide
 fromStreptomycesand Absolute Configuration of Alchivemycin B
;
_journal_issue                   14
_journal_name_full               'Organic Letters'
_journal_page_first              3514
_journal_paper_doi               10.1021/ol401071j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C36 H54 Cl3 N O9'
_chemical_formula_weight         751.15
_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                   18.747(3)
_cell_length_b                   20.288(2)
_cell_length_c                   10.5886(17)
_cell_measurement_temperature    293(2)
_cell_volume                     4027.3(10)
_computing_cell_refinement       'MSC/AFC (Molecular Structure Corp. 1991)'
_computing_data_collection       'MSC/AFC (Molecular Structure Corp. 1991)'
_computing_data_reduction        'MSC/AFC (Molecular Structure Corp. 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7419
_diffrn_reflns_theta_full        67.65
_diffrn_reflns_theta_max         67.65
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    2.473
_exptl_absorpt_correction_T_max  0.6376
_exptl_absorpt_correction_T_min  0.3184
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.0068(5)
_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   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+8.2334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2675
_refine_ls_wR_factor_ref         0.2891
_reflns_number_gt                4497
_reflns_number_total             6986
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol401071j_si_002.cif
_cod_data_source_block           s522b_re3
_cod_original_cell_volume        4027.2(10)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1512165