Crystallography Open Database

Information card for entry 1507263

Preview

Coordinates	1507263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H21 Br Cl N O2
Calculated formula	C16 H21 Br Cl N O2
SMILES	C1CC[NH+]2[C@@H](CCC[C@H]12)COC(=O)c1ccc(cc1)Br.[Cl-].C1CC[NH+]2[C@H](CCC[C@@H]12)COC(=O)c1ccc(cc1)Br.[Cl-]
Title of publication	Epoxide-initiated electrophilic cyclization of azides: a novel route for the stereoselective construction of azabicyclic ring systems and total synthesis of (+/-)-indolizidine 167B and 209D.
Authors of publication	Reddy, P. Ganapati; Varghese, Babu; Baskaran, Sundarababu
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	4
Pages of publication	583 - 585
a	11.517 ± 0.007 Å
b	7.363 ± 0.01 Å
c	18.932 ± 0.011 Å
α	90°
β	97.29 ± 0.06°
γ	90°
Cell volume	1592 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1282
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	0.85
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1507263.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507263.cif
53776	2012-04-20	cif/ Adding structures of 1507263 via cif-deposit CGI script.	1507263.cif