Structure and absolute stereochemistry of 21-hydroxyoligomycin A.
Wagenaar, Melissa M.; Williamson, R. Thomas; Ho, Douglas M.; Carter, Guy T.; Journal of natural products 70 (2007) 367–371; doi:10.1021/np060519u

data_1505221
_publ_section_title
;
 Structure and absolute stereochemistry of 21-hydroxyoligomycin A.
;
_journal_issue                   3
_journal_name_full               'Journal of natural products'
_journal_page_first              367
_journal_page_last               371
_journal_paper_doi               10.1021/np060519u
_journal_volume                  70
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_compound_source
;
Isolated from Streptomyces cyaneogriseus ssp. noncyanogenus
(LL-F28249).
;
_chemical_formula_iupac
;
C45 H74 O12 . 2(C H Cl3) . 3(C H3 O H)
;
_chemical_formula_moiety
;
C45 H74 O12, 2(C H Cl3), 3(C H4 O)
;
_chemical_formula_structural
;
(C45 H74 O12)  2(C H Cl3)  3(C H3 O H)
;
_chemical_formula_sum            'C50 H88 Cl6 O15'
_chemical_formula_weight         1141.90
_chemical_name_common            'Wyeth CL-118,773 [ L-24525-179-8 ]'
_chemical_name_systematic
;
21-Hydroxyoligomycin A Bis(Chloroform) Tris(Methanol) Solvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                65.648(1)
_cell_angle_beta                 88.150(1)
_cell_angle_gamma                86.102(1)
_cell_formula_units_Z            1
_cell_length_a                   10.0874(2)
_cell_length_b                   12.5229(2)
_cell_length_c                   13.6632(2)
_cell_measurement_reflns_used    43168
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.64
_cell_volume                     1568.77(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL (Sheldrick, 1996)'
_computing_publication_material
;
Siemens SHELXTL (Sheldrick, 1996), publCIF (Westrip, 2006),
printCIF for Word (IUCr, 2005)
;
_computing_structure_refinement  'Siemens SHELXTL (Sheldrick, 1996)'
_computing_structure_solution    'Siemens SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans; 900 1.0\% rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43168
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.051
_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_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         14376
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+0.3772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1738
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                11174
_reflns_number_total             14378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            np060519usi20061023_075322.cif
_cod_data_source_block           cl118773
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               1505221