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_2312863
_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'
_chemical_formula_moiety         'C6 H14 N4 O2'
_chemical_formula_sum            'C6 H14 N4 O2'
_chemical_formula_weight         174.20
_chemical_name_common
;
L-Arginine
;
_chemical_name_systematic
;
L-Arginine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 94.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5791(11)
_cell_length_b                   16.794(3)
_cell_length_c                   10.050(2)
_cell_measurement_temperature    163(2)
_cell_volume                     938.3(3)
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      163(2)
_diffrn_detector                 Jungfrau
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.736
_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  0.3318
_diffrn_reflns_av_unetI/netI     0.4081
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8436
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         0.973
_diffrn_reflns_theta_min         0.084
_diffrn_source                   'transmission electron microscope'
_diffrn_source_voltage           200000
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             142
_exptl_crystal_size_max          2000
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.142
_refine_ls_abs_structure_details
;
All f'' are zero, so absolute structure could not be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1462
_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^)+(0.0024P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2805
_refine_ls_wR_factor_ref         0.3239
_reflns_number_gt                1566
_reflns_number_total             3552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3243.cif
_cod_data_source_block           L-arginine
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2312863
_shelx_hkl_checksum              4681
_shelx_res_checksum              73219