1-Phenyl-2-(propylamino)pentane, a Memory Enhancer
Simon, K.; Harmat, V.; Török, Z.; Böcskei, Z.; Hermecz, I.; Acta Crystallographica Section C 52 (1996) 2090–2092; doi:10.1107/S0108270196005148

data_2005264
_publ_section_title
;
 1-Phenyl-2-(propylamino)pentane, a Memory Enhancer
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2090
_journal_page_last               2092
_journal_paper_doi               10.1107/S0108270196005148
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C14 H24 N1 1+, Cl 1-'
_chemical_formula_sum            'C14 H24 Cl N'
_chemical_formula_weight         241.79
_chemical_melting_point          407
_chemical_name_systematic
;
1-phenyl-2-(propyl-amino)-penthane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 93.830(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.665(1)
_cell_length_b                   14.816(1)
_cell_length_c                   13.237(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.80
_cell_measurement_theta_min      41.05
_cell_volume                     1499.9(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1985, 1992))'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    6.0564
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3222
_diffrn_reflns_theta_max         75.04
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.264
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.00(3)'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0029(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.207
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.207
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_obs          0.0528
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1161P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1654
_refine_ls_wR_factor_obs         0.1568
_reflns_number_observed          2186
_reflns_number_total             3222
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1192.cif
_cod_data_source_block           mk2
_cod_original_cell_volume        1500.0(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C14 H24 Cl1 N1'
_cod_database_code               2005264