Fluorescence ofcis-1-Amino-2-(3-indolyl)cyclohexane-1-carboxylic Acid: A Single Tryptophan χ1Rotamer Model
Bo Liu; Reema K. Thalji; Paul D. Adams; Frank R. Fronczek; Mark L. McLaughlin; Mary D. Barkley; Journal of the American Chemical Society 124 (2002) 13329–13338; doi:10.1021/ja016542d

data_4115234
_publ_section_title
;
 Fluorescence ofcis-1-Amino-2-(3-indolyl)cyclohexane-1-carboxylic Acid: A
 Single Tryptophan \c1Rotamer Model
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13329
_journal_page_last               13338
_journal_paper_doi               10.1021/ja016542d
_journal_volume                  124
_journal_year                    2002
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C15 H20 N2 O2, H2 O'
_chemical_formula_sum            'C15 H20 N2 O3'
_chemical_formula_weight         276.34
_chemical_melting_point          579(1)
_chemical_name_systematic
; 
\a-1-ammmonium-2(3-indolyl)-cyclohexanecarboxylate monohydrate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1293(6)
_cell_length_b                   10.428(1)
_cell_length_c                   13.195(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      43.5
_cell_measurement_theta_min      21.0
_cell_volume                     1393.77(19)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      299
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         sealed_tube
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.006
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6184
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  126
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type
;
psi_scans (North, Phillips, Mathews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details '1074 Friedel pairs (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.37(18)
_refine_ls_extinction_coef       4.3(2)E-6
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_all   1.639
_refine_ls_goodness_of_fit_obs   1.636
_refine_ls_hydrogen_treatment    refined_isotropically
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.038
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2733
_reflns_number_total             2843
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            ja016542d-2_s1.cif
_cod_data_source_block           W3(alpha)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0004
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0004 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1393.8(3)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               4115234