<small>L</small>-Histidine Methyl Ester Dihydrochloride
Vilchiz, V. H.; Norman, R. E.; Chang, S.-C.; Acta Crystallographica Section C 52 (1996) 696–698; doi:10.1107/S0108270195013308

data_2004610
_publ_contact_author
;
Richard E. Norman
Department of Chemistry and Biochemistry
Duquesne University
Pittsburgh
PA 15282
USA
;
_publ_section_title
;
 <small>L</small>-Histidine Methyl Ester Dihydrochloride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              696
_journal_page_last               698
_journal_paper_doi               10.1107/S0108270195013308
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H13 N3 O2 2+, 2Cl 1-'
_chemical_formula_sum            'C7 H13 Cl2 N3 O2'
_chemical_formula_weight         242.10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.215(2)
_cell_length_b                   7.105(3)
_cell_length_c                   9.512(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      21.28
_cell_measurement_theta_min      19.30
_cell_volume                     553.5(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.41
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1473
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        '1.25 (correction applied)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       irregular
_exptl_crystal_F_000             252.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details 'see experimental'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.872
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0327
_refine_ls_shift/esd_max         0.0140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0344
_reflns_number_observed          1090
_reflns_number_total             1380
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            ha1149.cif
_cod_data_source_block           global
_cod_original_cell_volume        553.4(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C7 H13 Cl2 N3 O2 '
_cod_database_code               2004610