Crystal structure of 2-methyl-1,2,3,4-tetrahydroisoquinoline trihydrate
Langenohl, Felix; Otte, Felix; Strohmann, Carsten; Acta Crystallographica Section E 76 (2020) 298–302; doi:10.1107/S2056989020000730

data_2243269
_publ_section_title
;
 Crystal structure of 2-methyl-1,2,3,4-tetrahydroisoquinoline trihydrate
;
_journal_coeditor_code           ZL2766
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              298
_journal_page_last               302
_journal_paper_doi               10.1107/S2056989020000730
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C10 H13 N, 3H2 O'
_chemical_formula_moiety         'C10 H13 N, 3(H2 O)'
_chemical_formula_sum            'C10 H19 N O3'
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_chemical_name_systematic
;
2-Methyl-1,2,3,4-tetrahydroisoquinoline trihydrate
;
_space_group_crystal_system      monoclinic
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Olex2 1.2
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SAINT (Bruker, 2016)
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APEX3 (Bruker, 2018)
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SAINT (Bruker, 2016)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
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Mercury (Macrae <i>et al.</i>,  2008)
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SHELXL (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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;
(SADABS; Bruker, 2016)
;
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.3326P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1088
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_reflns_threshold_expression     'I > 2\s(I)'
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