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_2006561
_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 H21 N3 O3,H2 O'
_chemical_formula_sum            'C19 H23 N3 O4'
_chemical_formula_weight         357.40
_chemical_name_common
;
Tyr-D-Tic-NH2
;
_chemical_name_systematic
;
tyrosyl-D-tetrahydroisoquinoline-3-carboxamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9810(10)
_cell_length_b                   10.597
_cell_length_c                   9.7030(10)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      63.556
_cell_measurement_theta_min      12.432
_cell_volume                     912.68(14)
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1608
_diffrn_reflns_theta_max         56.41
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        2.33
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   'face-indexed numerical'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.199
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.3(5)
_refine_ls_extinction_coef       0.0071(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    'H atoms: riding model or coordinates only'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          .0484
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1086P)^2^+0.0882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1408
_refine_ls_wR_factor_obs         .1339
_reflns_number_observed          1323
_reflns_number_total             1450
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1028.cif
_cod_data_source_block           2
_cod_depositor_comments
;
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 (10 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^)+(0.1086P)^2^+0.0882P] 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^)+(0.1086P)^2^+0.0882P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006561