<i>N</i>,<i>N</i>-Dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine
Tao, Xiao; Zhang, Xiao-Qing; Yuan, Lin; Wang, Jin-Tang; Acta Crystallographica Section E 64 (2008) o553–; doi:10.1107/S1600536808003255

data_2217720
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine
;
_journal_coeditor_code           BH2157
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o553
_journal_paper_doi               10.1107/S1600536808003255
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C19 H21 N O S'
_chemical_formula_moiety         'C19 H21 N O S'
_chemical_formula_sum            'C19 H21 N O S'
_chemical_formula_weight         311.43
_chemical_melting_point          .386E-305
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6140(19)
_cell_length_b                   18.578(4)
_cell_length_c                   9.905(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1712.5(7)
_computing_cell_refinement       '<i>CAD-4 Software</i> (Enraf--Nonius, 1981)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1981)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3550
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9277
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.317
_refine_ls_extinction_coef       0.094(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0699
_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^)+(0.08P)^2^+0.85P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                2009
_reflns_number_total             3352
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            bh2157.cif
_cod_data_source_block           I
_cod_original_cell_volume        1712.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2217720
_cod_database_fobs_code          2217720