4-Hydroxyproline-Derived Sustainable Polythioesters: Controlled Ring-Opening Polymerization, Complete Recyclability, and Facile Functionalization.
Yuan, Jingsong; Xiong, Wei; Zhou, Xuhao; Zhang, Yi; Shi, Dong; Li, Zichen; Lu, Hua; Journal of the American Chemical Society 141 (2019) 4928–4935; doi:10.1021/jacs.9b00031

data_4129039
_publ_section_title
;
 4-Hydroxyproline-Derived Sustainable Polythioesters: Controlled
 Ring-Opening Polymerization, Complete Recyclability, and Facile
 Functionalization.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4928
_journal_page_last               4935
_journal_paper_doi               10.1021/jacs.9b00031
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_sum            'C10 H15 N O3 S'
_chemical_formula_weight         229.29
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.491(2)
_cell_length_b                   6.1160(8)
_cell_length_c                   9.9296(18)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      28.3340
_cell_measurement_theta_min      2.2660
_cell_volume                     564.73(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      179.99(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2873
_diffrn_reflns_point_group_measured_fraction_full 0.761
_diffrn_reflns_point_group_measured_fraction_max 0.726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.093
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 401 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.342
_reflns_Friedel_fraction_full    0.478
_reflns_Friedel_fraction_max     0.409
_reflns_number_gt                1524
_reflns_number_total             1874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00031_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        564.70(19)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4129039
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              76085
_shelx_hkl_checksum              49787