Crystal structure of 1-butyl-3-{2-[(indan-5-yl)amino]-2-oxoethyl}-1<i>H</i>-imidazol-3-ium chloride
Zende, Vidya; Girase, Tejpalsingh Ramsingh; Chrysochos, Nicolas; Kapdi, Anant Ramakant; Schulzke, Carola; Acta Crystallographica Section E 74 (2018) 1665–1668; doi:10.1107/S2056989018014792

data_2242694
_publ_section_title
;
 Crystal structure of
 1-butyl-3-{2-[(indan-5-yl)amino]-2-oxoethyl}-1<i>H</i>-imidazol-3-ium
 chloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1665
_journal_page_last               1668
_journal_paper_doi               10.1107/S2056989018014792
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H24 N3 O +, Cl -'
_chemical_formula_moiety         'C18 H24 N3 O +, Cl -'
_chemical_formula_sum            'C18 H24 Cl N3 O'
_chemical_formula_weight         333.85
_chemical_name_systematic
;
1-Butyl-3-{2-[(indan-5-yl)amino]-2-oxoethyl}-1<i>H</i>-imidazol-3-ium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.34(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.270(7)
_cell_length_b                   5.3986(11)
_cell_length_c                   18.620(4)
_cell_measurement_reflns_used    19866
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.3
_cell_measurement_theta_min      6.6
_cell_volume                     3547.6(13)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2010)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), WinGX (Farrugia, 2012),
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12392
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.464
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-Red32 and X-Shape; Stoe & Cie, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1126P)^2^+0.3489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                1953
_reflns_number_total             3134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5456sup1.cif
_cod_data_source_block           I
_cod_database_code               2242694
_cod_database_fobs_code          2242694
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.971
_shelx_hkl_checksum              71522
_shelx_res_checksum              75641