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_4128518
_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      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_audit_creation_date             2018-05-14
_audit_creation_method
;
Olex2 1.2
(compiled Apr 26 2018 14:31:14 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2283(2)
_cell_length_b                   11.3241(3)
_cell_length_c                   10.6872(3)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.78
_cell_measurement_theta_min      3.32
_cell_volume                     873.64(4)
_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 0.9974
_diffrn_measured_fraction_theta_max 0.9974
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61673
_diffrn_reflns_theta_full        38.6497
_diffrn_reflns_theta_max         38.65
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.2713
_exptl_crystal_F_000             364.1917
_refine_diff_density_max         0.4186
_refine_diff_density_min         -0.2965
_refine_diff_density_rms         0.0561
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_d_res_high            0.5690
_refine_ls_d_res_low             10.6731
_refine_ls_goodness_of_fit_ref   1.1397
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     222
_refine_ls_number_reflns         9910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.1397
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0754P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                9041
_reflns_number_total             9910
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja8b13452_si_004.cif
_cod_data_source_block           Shen3_0m
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               4128518
_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:
 C0aa(H0aa), C5(H5), C6(H6), C10(H10), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C11(H11a,H11b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b),
 C17(H17a,H17b), C20(H20a,H20b)
2.c Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C8(H8a,H8b,H8c), C16(H16a,H16b,H16c)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'