Crystal structure and halogen–hydrogen bonding of a Delépine reaction intermediate
Mulrooney, David Z. T.; Müller-Bunz, Helge; Keene, Tony D.; Acta Crystallographica Section E Crystallographic Communications 77 (2021) 1–4; doi:10.1107/S2056989020015601

data_2022294
_publ_section_title
;
 Crystal structure and halogen--hydrogen bonding of a Del\'epine reaction
 intermediate
;
_journal_coeditor_code           HB7951
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.1107/S2056989020015601
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C11 H22 Br N4 +, Br -'
_chemical_formula_moiety         'C11 H22 Br N4 +, Br -'
_chemical_formula_sum            'C11 H22 Br2 N4'
_chemical_formula_weight         370.14
_chemical_name_common            '5-Bromourotropinium bromide'
_chemical_name_systematic
;
1-(5-Bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane bromide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
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;
CrysAlisPro (Rigaku OD, 2015)
;
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CrysAlisPro (Rigaku OD, 2015)
;
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CrysAlisPro (Rigaku OD, 2015)
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DIAMOND (Brandenburg & Berndt, 1999)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
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;
ShelXT (Sheldrick, 2015a)
;
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'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
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;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.048
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_refine_ls_number_reflns         2992
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+1.7861P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                2652
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2022294
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.727
_shelx_hkl_checksum              87887
_shelx_res_checksum              6349