Structure of L-arginine and detection of trace DL-arginine by 3D ED.
Khakurel, Krishna P.; Mahmoudi, Sohail; Acta crystallographica. Section C, Structural chemistry 81 (2025) –; doi:10.1107/S2053229625005091

data_2312864
_publ_section_title
;
 Structure of L-arginine and detection of trace DL-arginine by 3D&#xa0;ED.
;
_journal_coeditor_code           YP3243
_journal_issue                   7
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625005091
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C6 H14 N4 O2, H2 O1'
_chemical_formula_moiety         'C6 H14 N4 O2, H2 O1'
_chemical_formula_sum            'C6 H16 N4 O3'
_chemical_formula_weight         192.22
_chemical_name_common
;
DL-Arginine monohydrate
;
_chemical_name_systematic
;
DL-Arginine monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.718(2)
_cell_length_b                   10.095(2)
_cell_length_c                   16.294(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1927.5(6)
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_device_type  'JEOL JEM2100Plus'
_diffrn_measurement_method       'continuous-rotation 3D electron diffraction'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9374
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         0.984
_diffrn_reflns_theta_min         0.104
_diffrn_source                   'transmission electron microscope'
_diffrn_source_voltage           200000
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             309
_exptl_crystal_size_max          1500
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.2077
_refine_ls_R_factor_gt           0.1849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2352P)^2^+0.9600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4418
_refine_ls_wR_factor_ref         0.4576
_reflns_number_gt                1478
_reflns_number_total             2013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3243.cif
_cod_data_source_block           DL-arginine
_cod_original_cell_volume        1927.5(7)
_cod_database_code               2312864
_shelx_hkl_checksum              15576
_shelx_res_checksum              97982