Crystallography Open Database

Information card for entry 4026747

Preview

Coordinates	4026747.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1SR,2SR,8aSR)-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	7.735 ± 0.001 Å
b	6.605 ± 0.001 Å
c	17.832 ± 0.001 Å
α	90°
β	92.495 ± 0.004°
γ	90°
Cell volume	910.17 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2224
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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.	4026747.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026747.cif
40822	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026747 via cif-deposit CGI script.	4026747.cif