<small>L</small>-Tyrosinamide hydrochloride monohydrate
Kolev, Tsonko; Spiteller, Michael; Sheldrick, William S.; Mayer-Figge, Heike; van Almsick, Tobias; Acta Crystallographica Section E 61 (2005) o3819–o3821; doi:10.1107/S1600536805033131

data_2200012
_publ_section_title
;
 <small>L</small>-Tyrosinamide hydrochloride monohydrate
;
_journal_coeditor_code           BH6029
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3819
_journal_page_last               o3821
_journal_paper_doi               10.1107/S1600536805033131
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H13 N2 O2 + , Cl - , H2 O'
_chemical_formula_moiety         'C9 H13 N2 O2 + , Cl - , H2 O'
_chemical_formula_sum            'C9 H15 Cl N2 O3'
_chemical_formula_weight         234.68
_chemical_name_common
;
L-Tyrosinamide hydrochloride monohydrate
;
_chemical_name_systematic
;
1-carbamoyl-2-(4-hydroxyphenyl)ethylammonium chloride monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.551(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3671(17)
_cell_length_b                   6.020(2)
_cell_length_c                   13.689(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     584.9(3)
_computing_cell_refinement       R3m/V
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       'Profile fitted \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2595
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL-Plus; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.202
_refine_ls_abs_structure_details 'Flack (1983), with 293 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_coef       0.150(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0448P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                1966
_reflns_number_total             2136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200012
_cod_database_fobs_code          2200012