Insight into the synthesis of N-methylated polypeptides
Muhl, Christian; Zengerling, Lydia; Groß, Jonathan; Eckhardt, Paul; Opatz, Till; Besenius, Pol; Barz, Matthias; Polymer Chemistry 11 (2020) 6919–6927; doi:10.1039/D0PY01055C

data_1559292
_publ_section_title
;
 Insight into the synthesis of N-methylated polypeptides
;
_journal_issue                   43
_journal_name_full               'Polymer Chemistry'
_journal_page_first              6919
_journal_page_last               6927
_journal_paper_doi               10.1039/D0PY01055C
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C5 H7 N O3'
_chemical_formula_sum            'C5 H7 N O3'
_chemical_formula_weight         129.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
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_cell_length_c                   13.530(2)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.31
_cell_volume                     585.73(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014
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_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      ' 154 frames, detector distance = 70 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0412
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9028
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         3.315
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9888
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_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         9028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.1170
_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^)+(0.1540P)^2^+0.2898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.3278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5288
_reflns_number_total             9028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py01055c2.cif
_cod_data_source_block           nmala-nca
_cod_depositor_comments
'Adding full bibliography for 1559292--1559293.cif.'
_cod_original_cell_volume        585.71(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559292
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              94686