<i>N</i>,<i>N</i>-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride
Dayananda, A. S.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Narayana, B.; Acta Crystallographica Section E 67 (2011) o2271–; doi:10.1107/S1600536811031199

data_2231706
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium
 chloride
;
_journal_coeditor_code           TK2775
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2271
_journal_paper_doi               10.1107/S1600536811031199
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H14 N O S +, Cl -'
_chemical_formula_moiety         'C9 H14 N O S +, Cl -'
_chemical_formula_sum            'C9 H14 Cl N O S'
_chemical_formula_weight         219.72
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-3-oxo-3-(thiophen-2-yl)propanaminium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.767(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8663(3)
_cell_length_b                   27.0109(9)
_cell_length_c                   7.1385(4)
_cell_measurement_reflns_used    6745
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.20
_cell_measurement_theta_min      3.05
_cell_volume                     1057.64(10)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.27
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.280
_refine_ls_extinction_coef       0.0190(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.4408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                3290
_reflns_number_total             3538
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2775.cif
_cod_data_source_block           I
_cod_original_cell_volume        1057.63(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231706
_cod_database_fobs_code          2231706