Tyrosinium-<small>D</small>-tetrahydroisoquinoline-3-carboxylate 1.5-Hydrate and Tyrosyl-<small>D</small>-tetrahydroisoquinoline-3-carboxamide Hydrate
Deschamps, Jeffrey R.; Flippen-Anderson, Judith L.; Christi Moore; Robert Cudney; George, Clifford; Acta Crystallographica Section C 53 (1997) 1478–1482; doi:10.1107/S0108270197006975

data_2006560
_publ_section_title
;
 Tyrosinium-<small>D</small>-tetrahydroisoquinoline-3-carboxylate
 1.5-Hydrate and
 Tyrosyl-<small>D</small>-tetrahydroisoquinoline-3-carboxamide Hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1478
_journal_page_last               1482
_journal_paper_doi               10.1107/S0108270197006975
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C19 H20 N2 O4,1.5H2 O'
_chemical_formula_sum            'C19 H23 N2 O5.5'
_chemical_formula_weight         367.39
_chemical_name_common
;
Tyr-D-Tic
;
_chemical_name_systematic
;
tyrosyl-D-tetrahydroisoquinoline-3-carboxylic acid
;
_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            8
_cell_length_a                   9.1270(10)
_cell_length_b                   10.5220(10)
_cell_length_c                   37.195(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      59.894
_cell_measurement_theta_min      9.630
_cell_volume                     3572.0(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3258
_diffrn_reflns_theta_max         57.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        2.01
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   'face-indexed numerical'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    'H atoms: coordinates only'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_obs          .0458
_refine_ls_shift/esd_max         -0.089
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.2685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1267
_refine_ls_wR_factor_obs         .1207
_reflns_number_observed          2770
_reflns_number_total             3105
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bs1028.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23

The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.2685P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.2685P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C19 H23 N2 O5.50'
_cod_database_code               2006560