{<i>N</i>-[(<i>S</i>)-1-Phenylethyl]carbamoyl}methylaminium chloride
Williamson, Craig; Storey, John M. D.; Harrison, William T. A.; Acta Crystallographica Section E 61 (2005) o3133–o3135; doi:10.1107/S1600536805027182

data_2206870
_publ_section_title
;
 {<i>N</i>-[(<i>S</i>)-1-Phenylethyl]carbamoyl}methylaminium chloride
;
_journal_coeditor_code           BT6726
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3133
_journal_page_last               o3135
_journal_paper_doi               10.1107/S1600536805027182
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H15 N2 O +, Cl -'
_chemical_formula_moiety         'C10 H15 N2 O +, Cl -'
_chemical_formula_sum            'C10 H15 Cl N2 O'
_chemical_formula_weight         214.69
_chemical_name_systematic
;
{N-[(S)-1-Phenylethyl]carbamoyl}methylaminium chloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6309(3)
_cell_length_b                   5.8963(4)
_cell_length_c                   39.939(3)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1090.54(13)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
Denzo (Otwinowski & Minor 1997), Scalepack and SORTAV (Blessing
1995)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            3682
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.389
_refine_ls_abs_structure_details 'Flack (1983), 439 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.5926P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                1578
_reflns_number_total             1768
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6726.cif
_cod_data_source_block           I
_cod_database_code               2206870
_cod_database_fobs_code          2206870