Cryptic and Stereospecific Hydroxylation, Oxidation, and Reduction in Platensimycin and Platencin Biosynthesis.
Dong, Liao-Bin; Zhang, Xiao; Rudolf, Jeffrey D.; Deng, Ming-Rong; Kalkreuter, Edward; Cepeda, Alexis J.; Renata, Hans; Shen, Ben; Journal of the American Chemical Society 141 (2019) 4043–4050; doi:10.1021/jacs.8b13452

data_4128517
_publ_section_title
;
 Cryptic and Stereospecific Hydroxylation, Oxidation, and Reduction in
 Platensimycin and Platencin Biosynthesis.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4043
_journal_page_last               4050
_journal_paper_doi               10.1021/jacs.8b13452
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C20 H30 O4'
_chemical_formula_sum            'C20 H30 O4'
_chemical_formula_weight         334.46
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_Int_Tables_number      154
_audit_creation_date             2018-05-10
_audit_creation_method
;
Olex2 1.2
(compiled Apr  3 2018 12:10:17 for OlexSys, GUI svn.r5486)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.20060(10)
_cell_length_b                   11.20060(10)
_cell_length_c                   25.1011(4)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.25
_cell_volume                     2727.13(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            110751
_diffrn_reflns_theta_full        30.6497
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.2218
_exptl_crystal_F_000             1092.5751
_refine_diff_density_max         0.2190
_refine_diff_density_min         -0.2919
_refine_diff_density_rms         0.0631
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.1(7)
_refine_ls_d_res_high            0.6971
_refine_ls_d_res_low             9.7000
_refine_ls_goodness_of_fit_ref   1.0239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0239
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                4910
_reflns_number_total             5607
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja8b13452_si_003.cif
_cod_data_source_block           Shen2_0m
_cod_original_sg_symbol_Hall     ' P 32 2"'
_cod_database_code               4128517
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1a), C4(H4a), C6(H6), C11(H11), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C0aa(H0aa,H0ab), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C16(H16a,
 H16b), C18(H18a,H18b), C19(H19a,H19b)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C15(H15a,H15b,H15c), C20(H20a,H20b,H20c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'