Self-assembled peptide microspheres for sustainable release of sulfamethoxazole
HALDAR, DEBASISH; Pramanik, Apurba; Paikar, Arpita; Das, Tanmay; Maji, Krishnendu; RSC Adv.  (2016) –; doi:10.1039/C6RA07095G

data_7224840
_publ_section_title
;
 Self-assembled peptide microspheres for sustainable release of
 sulfamethoxazole
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA07095G
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H35 N3 O7'
_chemical_formula_sum            'C23 H35 N3 O7'
_chemical_formula_weight         465.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-09-02
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-01-14 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.31575(11)
_cell_length_b                   20.7760(2)
_cell_length_c                   29.5002(4)
_cell_measurement_reflns_used    16660
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.2320
_cell_measurement_theta_min      2.5510
_cell_volume                     5096.69(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9813
_diffrn_measured_fraction_theta_max 0.9813
_diffrn_measurement_details
;
  1 omega   34.00  142.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680   61.0000  -30.0000 108

  2 omega  101.00  146.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000   30.0000 45

  3 omega  107.00  133.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000    0.0000 26

  4 omega  100.00  138.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000  -30.0000 38

  5 omega  133.00  174.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 41

  6 omega  152.00  178.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   70.0000  -13.0000 26

  7 omega  148.00  174.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 26

  8 omega  105.00  177.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000 -120.0000 72

  9 omega  145.00  173.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000 -150.0000 28

 10 omega  111.00  139.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000 -180.0000 28

 11 omega  107.00  151.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680  111.0000 -150.0000 44

 12 omega   83.00  117.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000 -180.0000 34

 13 omega   68.00  116.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000 -150.0000 48

 14 omega   64.00  119.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  -60.0000 55

 15 omega   97.00  139.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   70.0000  -13.0000 42

 16 omega   95.00  128.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 33

 17 omega   67.00  105.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 38

 18 omega   61.00  145.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680  178.0000  -90.0000 84

 19 omega   72.00  119.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       26.9359  178.0000  -30.0000 47

 20 omega   62.00  110.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       26.9359  178.0000   90.0000 48

 21 omega   91.00  118.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -       67.4680  178.0000  120.0000 27

 22 omega   54.00   79.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000 -120.0000 25

 23 omega   45.00   91.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000 -120.0000 46

 24 omega   68.00  147.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -70.0000 -145.0000 79

 25 omega  115.00  157.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -60.0000 42

 26 omega   81.00  107.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -60.0000 26

 27 omega   56.00   81.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -43.0000  -30.0000 25

 28 omega   47.00   73.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000   30.0000 26

 29 omega   33.00   91.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -32.0000   30.0000 58

 30 omega   72.00  111.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   90.0000 39

 31 omega   53.00  104.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -54.0000  150.0000 51

 32 omega   26.00  110.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000   30.0000 84

 33 omega   56.00   88.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       26.9359 -178.0000  120.0000 32

 34 omega   43.00   68.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000 -180.0000 25

 35 omega   25.00   51.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   11.0000 -120.0000 26

 36 omega   24.00   53.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -89.0000  -60.0000 29

 37 omega   23.00   60.00   1.0000   13.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  -60.0000 37

 38 omega  -11.00   94.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       26.9359   57.0000 -180.0000 105

 39 omega   19.00   44.00   1.0000    3.4300
omega____ theta____ kappa____ phi______ frames
    -       26.9359   80.0000 -135.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0268462000
_diffrn_orient_matrix_UB_12      -0.0409972000
_diffrn_orient_matrix_UB_13      0.0428714000
_diffrn_orient_matrix_UB_21      0.1434263000
_diffrn_orient_matrix_UB_22      -0.0430093000
_diffrn_orient_matrix_UB_23      -0.0132823000
_diffrn_orient_matrix_UB_31      0.1141630000
_diffrn_orient_matrix_UB_32      0.0443225000
_diffrn_orient_matrix_UB_33      0.0267229000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25157
_diffrn_reflns_theta_full        66.28
_diffrn_reflns_theta_max         66.28
_diffrn_reflns_theta_min         2.60
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+1.2116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                8456
_reflns_number_total             8699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra07095g2.cif
_cod_data_source_block           tagome_1
_cod_depositor_comments
;

2017-03-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        5096.70(11)
_cod_original_formula_moiety     'C46 H70 N6 O14'
_cod_original_formula_sum        'C46 H70 N6 O14'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     931.09
_cod_database_code               7224840
_chemical_oxdiff_formula         C23H35N3O7
_reflns_odcompleteness_completeness 98.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97