Submonomer Synthesis of Peptoids Containing trans-inducing N-imino- and N-alkylamino-glycines
Davern, Carolynn M.; Lowe, Brandon D.; Rosfi, Adam; Ison, Elon A.; Proulx, Caroline; Chemical Science  (2021) –; doi:10.1039/D1SC00717C

data_1562468
_publ_section_title
;
 Submonomer Synthesis of Peptoids Containing trans-inducing N-imino- and
 N-alkylamino-glycines
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00717C
_journal_year                    2021
_chemical_formula_moiety         'C17 H20 F3 N3 O2'
_chemical_formula_sum            'C17 H20 F3 N3 O2'
_chemical_formula_weight         355.36
_chemical_name_common            BL-1-021
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-02-04 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                105.2980(10)
_cell_angle_beta                 96.9290(10)
_cell_angle_gamma                91.0110(10)
_cell_formula_units_Z            2
_cell_length_a                   5.10660(10)
_cell_length_b                   10.9857(2)
_cell_length_c                   15.6081(3)
_cell_measurement_reflns_used    614
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      50.6565
_cell_measurement_theta_min      2.9702
_cell_volume                     837.29(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_data_collection
'Bruker Instrument Service, BIS, v.6.2.10 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT, VERSION 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26360
_diffrn_reflns_theta_full        77.41
_diffrn_reflns_theta_max         77.41
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
(Bruker AXS Inc., 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0422P)^2^+0.3645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                3044
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00717c3.cif
_cod_data_source_block           rs003
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               1562468
_shelx_res_checksum              88328
_shelx_hkl_checksum              52728