Click-tambjamines as efficient and tunable bioactive anion transporters.
Carreira-Barral, Israel; Mielczarek, Marcin; Alonso-Carrillo, Daniel; Capurro, Valeria; Soto-Cerrato, Vanessa; Pérez Tomás, Ricardo; Caci, Emanuela; García-Valverde, María; Quesada, Roberto; Chemical communications (Cambridge, England) 56 (2020) 3218–3221; doi:10.1039/d0cc00643b

data_7125982
_publ_section_title
;
 Click-tambjamines as efficient and tunable bioactive anion transporters.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3218
_journal_page_last               3221
_journal_paper_doi               10.1039/d0cc00643b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Cl, C21 H23 F3 N5 O'
_chemical_formula_sum            'C21 H23 Cl F3 N5 O'
_chemical_formula_weight         453.89
_chemical_name_systematic        ICB68
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2020-01-23 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.992(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0699(4)
_cell_length_b                   23.3590(9)
_cell_length_c                   16.6594(6)
_cell_measurement_reflns_used    7537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      3.27
_cell_measurement_theta_min      66.59
_cell_volume                     4275.8(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34141
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.274
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.823
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+2.9657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5627
_reflns_number_total             7537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00643b2.cif
_cod_data_source_block           ICB68
_cod_depositor_comments
'Adding full bibliography for 7125982--7125984.cif.'
_cod_database_code               7125982
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C28(H28A,H28B), C32(H32A,H32B), C36(H36A,H36B), C39(H39A,
 H39B), C40(H40A,H40B), C42(H42A,H42B), C46(H46A,H46B), C50(H50A,H50B),
 C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N9(H9), C10(H10), N10(H10A), C17(H17), C19(H19), N2(H2), C22(H22),
 C24(H24), C30(H30), C37(H37), C44(H44), C45(H45), C49(H49), C52(H52), C55(H55),
  C56(H56), C59(H59)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              72588
_olex2_submission_special_instructions 'No special instructions were received'