Solid-state conformations of linear depsipeptide amides with an alternating sequence of α,α-disubstituted α-amino acid and α-hydroxy acid
Linden, Anthony; Magirius, J. E. Florian; Heimgartner, Heinz; Acta Crystallographica Section C Structural Chemistry 76 (2019) 1–; doi:10.1107/S2053229619016073

data_2021946
_publ_section_title
;
 Solid-state conformations of linear depsipeptide amides with an
 alternating sequence of \a,\a-disubstituted \a-amino acid and \a-hydroxy
 acid
;
_journal_coeditor_code           KY3193
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              1
_journal_paper_doi               10.1107/S2053229619016073
_journal_volume                  76
_journal_year                    2019
_chemical_formula_iupac          'C32 H41 N3 O6'
_chemical_formula_moiety         'C32 H41 N3 O6'
_chemical_formula_sum            'C32 H41 N3 O6'
_chemical_formula_weight         563.68
_chemical_name_systematic
'(<i>S</i>,<i>R</i>)-Pms-Acp-(<i>R</i>,<i>S</i>)-Pms-Acp-NMe~2~/(<i>R</i>,<i>S</i>)-Pms-Acp-(<i>R</i>,<i>S</i>)-Pms-Acp-NMe~2~ (1:1)'
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.937(5)
_cell_length_b                   18.319(7)
_cell_length_c                   16.436(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     2992(2)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1991)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1991)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1989)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1990)
;
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku RU200 rotating anode generator'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.546
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
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_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
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_refine_ls_number_reflns         6855
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0695
_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^)+(0.0805P)^2^+2.67P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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