β-Amino Acid and Amino-Alcohol Conjugation of a Nonsteroidal Anti-Inflammatory Drug (NSAID) Imparts Hydrogelation Displaying Remarkable Biostability, Biocompatibility, and Anti-Inflammatory Properties.
Majumder, Joydeb; Das, Mahua Rani; Deb, Jolly; Jana, Siddhartha Sankar; Dastidar, Parthasarathi; Langmuir : the ACS journal of surfaces and colloids 29 (2013) 10254–10263; doi:10.1021/la401929v

data_4508114
_publ_section_title
;
 \b-Amino Acid and Amino-Alcohol Conjugation of a Nonsteroidal
 Anti-Inflammatory Drug (NSAID) Imparts Hydrogelation Displaying
 Remarkable Biostability, Biocompatibility, and Anti-Inflammatory
 Properties.
;
_journal_issue                   32
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              10254
_journal_page_last               10263
_journal_paper_doi               10.1021/la401929v
_journal_volume                  29
_journal_year                    2013
_chemical_formula_moiety         'C20 H24 N2 O5(H2O)'
_chemical_formula_sum            'C20 H26 N2 O6'
_chemical_formula_weight         390.43
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.060(6)
_cell_angle_beta                 94.930(6)
_cell_angle_gamma                98.137(6)
_cell_formula_units_Z            2
_cell_length_a                   6.5640(14)
_cell_length_b                   8.4072(17)
_cell_length_c                   18.343(4)
_cell_measurement_temperature    100(2)
_cell_volume                     976.8(4)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13614
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9975
_exptl_absorpt_correction_T_min  0.9080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                6102
_reflns_number_total             7021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la401929v_si_004.cif
_cod_data_source_block           jm0170cln2_0m
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4508114