How are 1,2,3-triazoles accommodated in helical secondary structures?
Ben Haj Salah, Khoubaib; Das, Sanjit; Ruiz, Nicolas; Andreu, Vanessa; Martinez, Jean; Wenger, Emmanuel; Amblard, Muriel; Didierjean, Claude; Legrand, Baptiste; Inguimbert, Nicolas; Organic & biomolecular chemistry 16 (2018) 3576–3583; doi:10.1039/c8ob00686e

data_7156206
_publ_section_title
;
 How are 1,2,3-triazoles accommodated in helical secondary structures?
;
_journal_issue                   19
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3576
_journal_page_last               3583
_journal_paper_doi               10.1039/c8ob00686e
_journal_volume                  16
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_sum            'C69 H113 N17 O18'
_chemical_formula_weight         1468.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-03 deposited with the CCDC.
2018-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.026(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.5384(13)
_cell_length_b                   8.9796(5)
_cell_length_c                   40.3241(19)
_cell_measurement_reflns_used    34448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.776
_cell_measurement_theta_min      3.432
_cell_volume                     8581.4(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
;
Dual Wavelength Diffractometer from Agilent
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            34448
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        62.776
_diffrn_reflns_theta_max         62.776
_diffrn_reflns_theta_min         3.432
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         12909
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0807P)^2^+5.5157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1651
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                9528
_reflns_number_total             12909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ob00686e2.cif
_cod_data_source_block           KHBJ279
_cod_depositor_comments
'Adding full bibliography for 7156204--7156209.cif.'
_cod_database_code               7156206
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              19686