Carbamoyl Azide-Drug Conjugates as Supramolecular Gelators: Design, Synthesis, Crystal Structures and Anti-Melanoma Property
Baskey, Manoj Kumar; Ghosh, Subhajit; Ahmed, Sabir; Dastidar, Parthasarathi; CrystEngComm  (2026) –; doi:10.1039/D6CE00129G

data_7251900
_publ_section_title
;
 Carbamoyl azide--drug conjugates as supramolecular gelators: design,
 synthesis, crystal structures and anti-melanoma property
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3210
_journal_page_last               3224
_journal_paper_doi               10.1039/D6CE00129G
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C15 H13 F N4 O, C15 H10 F N4 O'
_chemical_formula_sum            'C30 H23 F2 N8 O2'
_chemical_formula_weight         565.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.568(5)
_cell_angle_beta                 92.708(5)
_cell_angle_gamma                103.339(5)
_cell_formula_units_Z            2
_cell_length_a                   6.516(2)
_cell_length_b                   10.111(3)
_cell_length_c                   21.318(7)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    124.38
_cell_measurement_theta_max      19.135
_cell_measurement_theta_min      2.872
_cell_volume                     1364.0(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      124.38
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.986
_diffrn_reflns_theta_max         22.986
_diffrn_reflns_theta_min         0.957
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1200 before and 0.0682 after correction. The Ratio of minimum to maximum transmission is 0.8734. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.1198
_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^)+(0.1328P)^2^+13.3675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3398
_refine_ls_wR_factor_ref         0.3780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2160
_reflns_number_total             3779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00129g2.cif
_cod_data_source_block           Flur_az
_cod_depositor_comments
'Adding full bibliography for 7251897--7251901.cif.'
_cod_original_cell_volume        1363.9(8)
_cod_database_code               7251900
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.980
_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. Others
 Sof(H23A)=Sof(F2B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(C21A)=Sof(C22A)=
 Sof(C17A)=1-FVAR(1)
 Sof(H23)=Sof(F2A)=Sof(C22B)=Sof(C17B)=Sof(C21B)=Sof(C18A)=Sof(C19A)=Sof(C20A)=
 FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C23(H23A), C23(H23)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N5(H5), C6(H6), C2(H2), C3(H3), C12(H12), C8(H8), C11(H11), C20(H20),
 C17(H17), C21(H21), C10(H10), C18(H18), C19(H19), C9(H9)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              46083
_olex2_submission_special_instructions 'No special instructions were received'