Six polycyclic pyrimidoazepine derivatives: syntheses, molecular structures and supramolecular assembly
Acosta Quintero, Lina M.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 72 (2016) 346–357; doi:10.1107/S2053229616004654

data_2020450
_publ_section_title
;
 Six polycyclic pyrimidoazepine derivatives: syntheses, molecular
 structures and supramolecular assembly
;
_journal_coeditor_code           YF3101
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_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              346
_journal_page_last               357
_journal_paper_doi               10.1107/S2053229616004654
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C22 H22 N4'
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_chemical_name_systematic
;
<i>N</i>-Benzyl-6-methyl-1,2,6,7-tetrahydropyrimido\
[5',4':6,7]azepino[3,2,1-<i>hi</i>]indol-8-amine
;
_space_group_crystal_system      monoclinic
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_cell_length_c                   13.4525(8)
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;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
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SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
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SHELXL2014 (Sheldrick, 2015)
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SHELXS97 (Sheldrick, 2008)
;
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;
(SADABS; Sheldrick, 2003)
;
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;
Flack <i>x</i> determined using 1344 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.11(15)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0312
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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^)+(0.0471P)^2^+0.1235P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 2020446--2020451.cif.'
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_shelx_estimated_absorpt_t_min   0.919
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