1-(5-Carboxypentyl)-2,3,3-trimethyl-3<i>H</i>-indol-1-ium bromide monohydrate
Winstead, Angela; Hart, Krystal; Hijji, Yousef M.; Jasinski, Jerry P.; Butcher, Ray J.; Acta Crystallographica Section E 66 (2010) o171–o172; doi:10.1107/S1600536809049204

data_2224620
_publ_section_title
;
 1-(5-Carboxypentyl)-2,3,3-trimethyl-3<i>H</i>-indol-1-ium bromide
 monohydrate
;
_journal_coeditor_code           FL2265
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o171
_journal_page_last               o172
_journal_paper_doi               10.1107/S1600536809049204
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H24 N O2 +, Br -, H2 O'
_chemical_formula_moiety         'C17 H24 N O2 +, Br -, H2 O'
_chemical_formula_sum            'C17 H26 Br N O3'
_chemical_formula_weight         372.30
_chemical_name_systematic
;
1-(5-Carboxypentyl)-2,3,3-trimethyl-3<i>H</i>-indol-1-ium bromide monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.437(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4528(3)
_cell_length_b                   15.3367(2)
_cell_length_c                   8.0810(2)
_cell_measurement_reflns_used    8515
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      73.4782
_cell_measurement_theta_min      5.5454
_cell_volume                     1766.98(6)
_computing_cell_refinement
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_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      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13155
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         73.74
_diffrn_reflns_theta_min         5.77
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    3.267
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0518P)^2^+1.5238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                3049
_reflns_number_total             3504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2265.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224620
_cod_database_fobs_code          2224620