Crystallography Open Database

Information card for entry 4026746

Preview

Coordinates	4026746.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,2S,8aS)-2-bromo-1,2,3,5,8,8a-hexahydro-1-indolizinol
Formula	C8 H12 Br N O
Calculated formula	C8 H12 Br N O
SMILES	N12C[C@H](Br)[C@@H](O)[C@@H]1CC=CC2
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	10.3126 ± 0.0002 Å
b	13.3307 ± 0.0003 Å
c	20.6168 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2834.28 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation probe	x-ray
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
178446 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026746.cif
107507	2014-03-19	cif/4 Fixing wrong Z values and formulae	4026746.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026746.cif
40821	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026746 via cif-deposit CGI script.	4026746.cif