Methyl <i>N</i>,<i>N</i>-diallyl-<i>O</i>-<i>tert</i>-butyltyrosyl-α-aminoisobutyryl-α-aminoisobutyrate, C~28~H~43~N~3~O~5~
Flippen-Anderson, Judith L.; George, Clifford; Deschamps, Jeffrey; Acta Crystallographica Section C 50 (1994) 1095–1097; doi:10.1107/S0108270193012387

data_2009838
_publ_section_title
;Methyl
 <i>N</i>,<i>N</i>-diallyl-<i>O</i>-<i>tert</i>-butyltyrosyl-\a-aminoisobutyryl-\a-aminoisobutyrate,
 C~28~H~43~N~3~O~5~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1095
_journal_page_last               1097
_journal_paper_doi               10.1107/S0108270193012387
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C28 H43 N3 O5'
_chemical_formula_sum            'C28 H43 N3 O5'
_chemical_formula_weight         501.65
_chemical_name_systematic
;
 Methyl N,N-diallyl-O-tert-butyltyrosyl-\a-aminoisobutryl-\a-
  aminoisobutryate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.570(2)
_cell_length_b                   10.613(2)
_cell_length_c                   28.920(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      18.6
_cell_volume                     2937.3(10)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1992)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       'Siemens R3m/V 4-circle diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2243
_diffrn_reflns_theta_max         56.06
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        'constant within \J2.5'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   Face
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.215
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.2(6)
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         -0.041
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0706P)^2^ + 0.1717P]
where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1379
_refine_ls_wR_factor_obs         0.1241
_reflns_number_observed          1638
_reflns_number_total             2216
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1005.cif
_cod_data_source_block           rt1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2009838