A monoamine oxidase B inhibitor: <i>N</i>-(2-aminoethyl)-<i>p</i>-chlorobenzamide (Ro16-6491) hydrochloride
Hempel, Andrew; Camerman, Norman; Mastropaolo, Donald; Camerman, Arthur; Acta Crystallographica Section E 61 (2005) o2283–o2285; doi:10.1107/S1600536805019008

data_2206242
_publ_section_title
;
 A monoamine oxidase B inhibitor:
 <i>N</i>-(2-aminoethyl)-<i>p</i>-chlorobenzamide (Ro16-6491)
 hydrochloride
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2283
_journal_page_last               o2285
_journal_paper_doi               10.1107/S1600536805019008
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H12 Cl1 N2 O + , Cl -'
_chemical_formula_moiety         'C9 H12 Cl1 N2 O + , Cl -'
_chemical_formula_sum            'C9 H12 Cl2 N2 O'
_chemical_formula_weight         235.11
_chemical_name_systematic
;
2-(4-chlorobenzamido)ethanaminium chloride
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.57(2)
_cell_angle_beta                 83.03(2)
_cell_angle_gamma                88.03(2)
_cell_formula_units_Z            4
_cell_length_a                   6.726(2)
_cell_length_b                   6.837(2)
_cell_length_c                   25.267(5)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      19
_cell_volume                     1145.8(5)
_computing_cell_refinement       'Picker Manual'
_computing_data_collection       'Picker Manual (Picker, 1967)'
_computing_data_reduction        'DATRDN (Stewart, 1976)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.615
_diffrn_measured_fraction_theta_max 0.615
_diffrn_measurement_device_type  'Picker FACS-1 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Ni filtered radiation'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    10.3110
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            2628
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        3.9
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.869
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0929P)^2^+2.1584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                1613
_reflns_number_total             2386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6450.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206242
_cod_database_fobs_code          2206242