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_2021454
_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
_journal_issue                   2
_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          'C14 H15 Cl2 N O4'
_chemical_formula_moiety         'C14 H15 Cl2 N O4'
_chemical_formula_sum            'C14 H15 Cl2 N O4'
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_chemical_name_systematic
'Methyl (2<i>RS</i>,4<i>SR</i>)-7-chloro-4-(2-chloroacetoxy)-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>]azepine-2-carboxylate'
_space_group_crystal_system      triclinic
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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
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
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_diffrn_reflns_theta_min         2.394
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'INCOATEC high brilliance microfocus sealed tube'
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
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_refine_ls_number_reflns         3362
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.4351P] where P=(Fo^2^+2Fc^2^)/3'
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