Ring size effect on the solid state assembly of propargyl substituted hexa- and octacyclic peptoids
Tedesco, Consiglia; Meli, Alessandra; Macedi, Eleonora; Iuliano, Veronica; Ricciardulli, Antonio G.; De Riccardis, Francesco; Vaughan, Gavin B. M.; Smith, Vincent J.; Barbour, Leonard J.; Izzo, Irene; CrystEngComm 18 (2016) 8838–; doi:10.1039/C6CE01800A

data_7226643
_publ_section_title
;
 Ring size effect on the solid state assembly of propargyl substituted
 hexa- and octacyclic peptoids
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8838
_journal_paper_doi               10.1039/C6CE01800A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C30 H30 N6 O6, 2 (C2 H3 N)'
_chemical_formula_sum            'C34 H36 N8 O6'
_chemical_formula_weight         652.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-09 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.290(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.717(6)
_cell_length_b                   17.333(9)
_cell_length_c                   8.824(5)
_cell_measurement_reflns_used    15254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.184
_cell_measurement_theta_min      0.896
_cell_volume                     1720.1(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'ESRF ID11 beamline goniometer'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.2952
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15254
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        10.202
_diffrn_reflns_theta_max         12.184
_diffrn_reflns_theta_min         0.896
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0678
_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^)+(0.1511P)^2^+0.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4038
_reflns_number_total             4708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01800a2.cif
_cod_data_source_block           sav4
_cod_depositor_comments
'Adding full bibliography for 7226643--7226648.cif.'
_cod_database_code               7226643
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42971