A concise and versatile route to tetrahydro-1-benzazepines carrying [<i>a</i>]-fused heterocyclic units: synthetic sequence and spectroscopic characterization, and the molecular and supramolecular structures of one intermediate and two products
Guerrero, Sergio A.; Ramírez, Juan E.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619000871

data_2021456
_publ_section_title
;
 A concise and versatile route to tetrahydro-1-benzazepines carrying
 [<i>a</i>]-fused heterocyclic units: synthetic sequence and spectroscopic
 characterization, and the molecular and supramolecular structures of one
 intermediate and two products
;
_journal_coeditor_code           FN3291
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_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619000871
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C12 H12 Cl N3 O2'
_chemical_formula_moiety         'C12 H12 Cl N3 O2'
_chemical_formula_sum            'C12 H12 Cl N3 O2'
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_chemical_name_systematic
(4a<i>RS</i>,6<i>SR</i>)-9-Chloro-6-hydroxy-4a,5,6,7-tetrahydrobenzo[<i>f</i>][1,2,4]triazino[4,5-<i>a</i>]azepin-4(3<i>H</i>)-one
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
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SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
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SHELXL2014 (Sheldrick, 2015)
;
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;
SIR92 (Altomare <i>et al.</i>,  1994)
;
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_diffrn_reflns_theta_min         2.526
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'INCOATEC high brilliance microfocus sealed tube'
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;
(SADABS; Bruker, 2015)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.5564P] where P=(Fo^2^+2Fc^2^)/3'
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