Conformational analysis of helical aminoisobutyric acid (Aib) oligomers bearing C-terminal ester Schellman motifs.
Pike, Sarah J.; Raftery, James; Webb, Simon J.; Clayden, Jonathan; Organic & biomolecular chemistry 12 (2014) 4124–4131; doi:10.1039/c4ob00268g

data_7153789
_publ_section_title
;
 Conformational analysis of helical aminoisobutyric acid (Aib) oligomers
 bearing C-terminal ester Schellman motifs.
;
_journal_issue                   24
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4124
_journal_page_last               4131
_journal_paper_doi               10.1039/c4ob00268g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C16 H29 N5 O4'
_chemical_formula_weight         355.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Sep 25 21:23:33 2013'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
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_cell_length_a                   10.2430(2)
_cell_length_b                   10.7344(2)
_cell_length_c                   17.9400(4)
_cell_measurement_reflns_used    7722
_cell_measurement_temperature    150.06(15)
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_cell_measurement_theta_min      3.7280
_cell_volume                     1956.72(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      150.06(15)
_diffrn_detector_area_resol_mean 10.3705
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_diffrn_measurement_details
;
  1 omega  -85.00   11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -37.0000   30.0000 96

  2 omega  -41.00   -9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   55.0000   69.0000 32

  3 omega  -16.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555  -99.0000 -150.0000 45

  4 omega  -25.00   49.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   57.0000 -180.0000 74

  5 omega   54.00  100.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555 -178.0000   90.0000 46

  6 omega   36.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555 -178.0000   30.0000 49

  7 omega   37.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555   57.0000 -120.0000 40

;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_13      0.0263356000
_diffrn_orient_matrix_UB_21      0.0165869000
_diffrn_orient_matrix_UB_22      0.0641330000
_diffrn_orient_matrix_UB_23      -0.0007129000
_diffrn_orient_matrix_UB_31      -0.0512915000
_diffrn_orient_matrix_UB_32      0.0096852000
_diffrn_orient_matrix_UB_33      -0.0298792000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
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_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20582
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2200
_exptl_crystal_size_min          0.1700
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.5853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3842
_reflns_number_total             4895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob00268g2.cif
_cod_data_source_block           s3887ma
_cod_depositor_comments
'Adding full bibliography for 7153788--7153792.cif.'
_cod_database_code               7153789