2-Butoxy-<i>N</i>-[2-(diethylamino)ethyl]quinoline-4-carboxamide (dibucaine)
Van Eerdenbrugh, Bernard; Fanwick, Phillip E.; Taylor, Lynne S.; Acta Crystallographica Section E 66 (2010) o3189–; doi:10.1107/S1600536810045460

data_2228532
_publ_section_title
;
 2-Butoxy-<i>N</i>-[2-(diethylamino)ethyl]quinoline-4-carboxamide
 (dibucaine)
;
_journal_coeditor_code           RZ2498
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3189
_journal_paper_doi               10.1107/S1600536810045460
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H29 N3 O2'
_chemical_formula_moiety         'C20 H29 N3 O2'
_chemical_formula_sum            'C20 H29 N3 O2'
_chemical_formula_weight         343.47
_chemical_name_common            dibucaine
_chemical_name_systematic
;
2-Butoxy-<i>N</i>-[2-(diethylamino)ethyl]quinoline-4-carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.080(7)
_cell_angle_beta                 90.611(6)
_cell_angle_gamma                94.728(7)
_cell_formula_units_Z            2
_cell_length_a                   4.93230(10)
_cell_length_b                   7.20440(10)
_cell_length_c                   26.9914(19)
_cell_measurement_reflns_used    22671
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66
_cell_measurement_theta_min      6
_cell_volume                     953.30(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>, 2005)
;
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.9800
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22671
_diffrn_reflns_theta_full        60.0
_diffrn_reflns_theta_max         66.58
_diffrn_reflns_theta_min         6.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.8445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.32E-02
_refine_ls_extinction_method     '(SHELXL97; Sheldrick 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0819P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.143
_refine_ls_wR_factor_ref         0.168
_reflns_number_gt                1829
_reflns_number_total             2786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2498.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Moving the _atom_type_scat_source data item into the _atom_type loop.
 All entries of the loop were assumed to have the same _atom_type_scat_source
 data item value.

 Antanas Vaitkus,
 2017-01-11
;
_cod_database_code               2228532
_cod_database_fobs_code          2228532