Crystallography Open Database

Information card for entry 1514221

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Structure parameters

Common name	APE2
Formula	C17 H14 Br N3 O2
Calculated formula	C17 H14 Br N3 O2
SMILES	Brc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)CN[C@@H]2c1ccccn1
Title of publication	Enantioselective Synthesis of α-Heteroarylpyrrolidines by Copper-Catalyzed 1,3-Dipolar Cycloaddition of α-Silylimines.
Authors of publication	Pascual-Escudero, Ana; González-Esguevillas, María; Padilla, Silvia; Adrio, Javier; Carretero, Juan C
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	8
Pages of publication	2228 - 2231
a	6.0087 ± 0.0004 Å
b	17.4567 ± 0.0009 Å
c	15.2518 ± 0.0012 Å
α	90°
β	91.114 ± 0.002°
γ	90°
Cell volume	1599.49 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514221.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514221.cif
110610	2014-04-19	cif/ Updating files of 1514221 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514221.cif.	1514221.cif
108892	2014-04-04	cif/ Adding structures of 1514221 via cif-deposit CGI script.	1514221.cif