Crystallography Open Database

Information card for entry 4026748

Preview

Coordinates	4026748.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,2S,8aS)-2.bromooctahydro-1-indolizinol
Formula	C8 H14 Br N O
Calculated formula	C8 H14 Br N O
SMILES	N12[C@H]([C@H](O)[C@@H](Br)C1)CCCC2.N12[C@@H]([C@@H](O)[C@H](Br)C1)CCCC2
Title of publication	Synthesis of 1,2-Dihydroxyindolizidines from 1-(2-Pyridyl)-2-propen-1-ol
Authors of publication	Donatella Giomi; Renzo Alfini; Alessandra Micoli; Elisa Calamai; Cristina Faggi; Alberto Brandi
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9536 - 9541
a	21.759 ± 0.001 Å
b	21.759 ± 0.001 Å
c	10.388 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	4259.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4026748.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026748.cif
40823	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026748 via cif-deposit CGI script.	4026748.cif