An Easy Access to Topical Gels of an Anti-cancer Prodrug (5-Flurouracil Acetic Acid) for Self-drug-delivery Applications
Dastidar, Parthasarathi; Chakraborty, Poulami; Chemical Communications  (2019) –; doi:10.1039/C9CC03037A

data_7123608
_publ_section_title
;
 An Easy Access to Topical Gels of an Anti-cancer Prodrug (5-Flurouracil
 Acetic Acid) for Self-drug-delivery Applications
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03037A
_journal_year                    2019
_chemical_formula_moiety         'C6 H3 F N2 O4, 2(C10 H24 N)'
_chemical_formula_sum            'C26 H51 F N4 O4'
_chemical_formula_weight         502.70
_chemical_name_systematic        FuA_10
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-09-20 deposited with the CCDC.    2019-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                87.057(2)
_cell_angle_beta                 76.644(2)
_cell_angle_gamma                88.318(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8655(11)
_cell_length_b                   9.0075(11)
_cell_length_c                   18.138(2)
_cell_measurement_reflns_used    6480
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.26
_cell_volume                     1407.2(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33446
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.846
_diffrn_reflns_theta_max         24.846
_diffrn_reflns_theta_min         2.264
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1678 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.9222. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0326P)^2^+0.5209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3622
_reflns_number_total             4881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03037a4.cif
_cod_data_source_block           FuA_10
_cod_original_cell_volume        1407.1(3)
_cod_database_code               7123608
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C7(H7a,H7b), C17(H17a,H17b), C8(H8a,H8b), C19(H19a,H19b),
 C21(H21a,H21b), C14(H14a,H14b), C23(H23a,H23b), C9(H9a,H9b), C18(H18a,H18b),
 C13(H13a,H13b), C10(H10a,H10b), C12(H12a,H12b), C15(H15a,H15b), C22(H22a,H22b),
  C20(H20a,H20b), C24(H24a,H24b), C11(H11a,H11b), C25(H25a,H25b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C26(H26a,H26b,H26c)
;
_shelx_res_checksum              93826
_olex2_submission_special_instructions 'No special instructions were received'