(2-Decanamidoethyl)dimethylamine <i>N</i>-oxide
Lewińska, Agnieszka; Acta Crystallographica Section E 66 (2010) o1731–; doi:10.1107/S1600536810022270

data_2226415
_publ_section_title
;
 (2-Decanamidoethyl)dimethylamine <i>N</i>-oxide
;
_journal_coeditor_code           DS2034
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1731
_journal_paper_doi               10.1107/S1600536810022270
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H30 N2 O2'
_chemical_formula_moiety         'C14 H30 N2 O2'
_chemical_formula_sum            'C14 H30 N2 O2'
_chemical_formula_weight         258.40
_chemical_name_systematic
;
(2-Decanamidoethyl)dimethylamine <i>N</i>-oxide
;
_space_group_IT_number           2
_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           SHELXL-97
_cell_angle_alpha                79.55(4)
_cell_angle_beta                 86.38(3)
_cell_angle_gamma                86.36(4)
_cell_formula_units_Z            2
_cell_length_a                   5.378(2)
_cell_length_b                   8.113(4)
_cell_length_c                   17.801(5)
_cell_measurement_reflns_used    9030
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      3
_cell_volume                     761.2(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire2 (large Be window)'
_diffrn_measurement_method       '\w scans'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10305
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0535P)^2^+0.1328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                2746
_reflns_number_total             3149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2034.cif
_cod_data_source_block           I
_cod_database_code               2226415
_cod_database_fobs_code          2226415