Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains
Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco; Acta Crystallographica Section B 73 (2017) 399–412; doi:10.1107/S2052520617002505

data_2108110
_publ_section_title
;
 Synthesis, crystallization, X-ray structural characterization and
 solid-state assembly of a cyclic hexapeptoid with propargyl and
 methoxyethyl side chains
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              399
_journal_page_last               412
_journal_paper_doi               10.1107/S2052520617002505
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C30 H46 N6 O10, H2 O'
_chemical_formula_sum            'C30 H48 N6 O11'
_chemical_formula_weight         668.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.286(15)
_cell_angle_beta                 88.610(17)
_cell_angle_gamma                83.572(12)
_cell_formula_units_Z            2
_cell_length_a                   8.3488(7)
_cell_length_b                   9.3560(10)
_cell_length_c                   21.546(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1637.6(4)
_computing_structure_refinement  'Topas Academic (Coelho, 2007)'
_diffrn_ambient_temperature      100
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.427488(5)
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.043
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.357
_pd_char_colour                  white
_pd_char_particle_morphology     needle
_pd_instr_location               ' ID22 diffractometer, ESRF, Grenoble (France)'
_pd_meas_2theta_range_inc        14.869
_pd_meas_2theta_range_max        22.020
_pd_meas_2theta_range_min        0.105
_pd_meas_number_of_points        4384
_pd_prep_pressure                101
_pd_prep_temperature             300
_pd_proc_2theta_range_inc        14.869
_pd_proc_2theta_range_max        15.649
_pd_proc_2theta_range_min        0.780
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_pref_orient_corr     ' spherical harmonics   '
_pd_proc_ls_profile_function     psuedo-Voigt
_pd_proc_ls_prof_R_factor        0.05381
_pd_proc_ls_prof_wR_expected     0.02433
_pd_proc_ls_prof_wR_factor       0.07012
_pd_proc_wavelength              0.427488
_pd_spec_mounting
; 
0.7 mm capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.882
_refine_ls_R_I_factor            0.02392
_cod_data_source_file            ps5059sup5.txt
_cod_data_source_block           form_1
_cod_original_cell_volume        1637.61(36)
_cod_database_code               2108110