<i>N</i>-Benzyl-1-(dimethylamino)-2-methyl-1-oxopropan-2-aminium bromide
Pavel Tuzina; Andreas Fischer; Peter Somfai; Acta Crystallographica Section E 62 (2006) o2971–o2972; doi:10.1107/S1600536806023026

data_2209463
_publ_section_title
;
 <i>N</i>-Benzyl-1-(dimethylamino)-2-methyl-1-oxopropan-2-aminium
 bromide
;
_journal_coeditor_code           CV2066
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2971
_journal_page_last               o2972
_journal_paper_doi               10.1107/S1600536806023026
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H21 N2 O +, Br -'
_chemical_formula_moiety         'C13 H21 N2 O +, Br -'
_chemical_formula_sum            'C13 H21 Br N2 O'
_chemical_formula_weight         301.23
_chemical_name_systematic
;
N-benzyl-1-(dimethylamino)-2-methyl-1-oxopropan-2-aminium bromide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7845(8)
_cell_length_b                   10.6592(14)
_cell_length_c                   16.872(2)
_cell_measurement_reflns_used    110
_cell_measurement_temperature    299
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      3.34
_cell_volume                     2838.7(5)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'maXus (Mackay <i>et al.</i>,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       \f
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18982
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf & B\"arnighausen, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0582
_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^)+(0.014P)^2^+6.423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                1828
_reflns_number_total             3239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2066.cif
_cod_data_source_block           I
_cod_database_code               2209463
_cod_database_fobs_code          2209463