Cetirizine derived supramolecular topical gel in action: rational design, characterization and in vivo self-delivery application in treating skin allergy in mice
Majumder, Joydeb; Deb, Jolly; Husain, Ahmad; Jana, Siddhartha Sankar; Dastidar, Parthasarathi; Journal of Materials Chemistry B 3 (2015) 6634–; doi:10.1039/C5TB00676G

data_7236145
_publ_section_title
;
 Cetirizine derived supramolecular topical gel in action: rational design,
 characterization and in vivo self-delivery application in treating skin
 allergy in mice
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              6634
_journal_paper_doi               10.1039/C5TB00676G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C11 H12 N, C21 H23 Cl N2 O3, H2 O, O'
_chemical_formula_sum            'C32 H37 Cl N3 O5'
_chemical_formula_weight         579.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-31 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.602(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4537(14)
_cell_length_b                   9.1572(8)
_cell_length_c                   43.467(4)
_cell_measurement_reflns_used    4057
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.59
_cell_volume                     6144.8(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            41706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         0.938
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0937
_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^+17.2033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4167
_reflns_number_total             7443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5tb00676g2.cif
_cod_data_source_block           jm205_0m
_cod_database_code               7236145
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.967
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C27B-C32B
 1.39 with sigma of 0.01
 C32B-C31B
 1.39 with sigma of 0.01
 C31B-C30B
 1.39 with sigma of 0.01
 C30B-C29B
 1.39 with sigma of 0.01
 C21B-C26B
 1.39 with sigma of 0.01
 C26B-C25B
 1.39 with sigma of 0.01
 C25B-C24B
 1.39 with sigma of 0.01
 C24B-C23B
 1.39 with sigma of 0.01
 C21B-C22B
 1.39 with sigma of 0.01
 C23B-C22B
 1.39 with sigma of 0.01
 C27B-C28B
 1.39 with sigma of 0.01
 C29B-C28B
 1.39 with sigma of 0.01
 C21A-C22A
 1.39 with sigma of 0.01
 C22A-C23A
 1.39 with sigma of 0.01
 C23A-C24A
 1.39 with sigma of 0.01
 C24A-C25A
 1.39 with sigma of 0.01
 C27A-C28A
 1.39 with sigma of 0.01
 C28A-C29A
 1.39 with sigma of 0.01
 C29A-C30A
 1.39 with sigma of 0.01
 C30A-C31A
 1.39 with sigma of 0.01
 C27A-C32A
 1.39 with sigma of 0.01
 C31A-C32A
 1.39 with sigma of 0.01
 C21A-C26A
 1.39 with sigma of 0.01
 C25A-C26A
 1.39 with sigma of 0.01
3. Others
 Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(Cl1A)=1-FVAR(1)
 Sof(H20)=Sof(C21B)=Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=
 Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(C28B)=
 Sof(H28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=
 Sof(H32B)=Sof(Cl1B)=FVAR(1)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Ternary CH refined with riding coordinates:
 C20(H20), C20(H20A)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1D,H1E), C14(H14A,H14B), C15(H15A,H15B), C16(H16B,H16A), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23B), C24A(H24A), C24B(H24B),
 C25A(H25A), C25B(H25B), C26A(H26A), C26B(H26B), C28A(H28A), C28B(H28B),
 C29A(H29A), C29B(H29B), C31A(H31A), C31B(H31B), C32A(H32A), C32B(H32B)
4.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'