Crystallography Open Database

Information card for entry 1519135

1519134 << 1519135 >> 1519136

Preview

Coordinates	1519135.cif
External links	PubChem

Structure parameters

Formula	C6 H7 Br2 N O
Calculated formula	C6 H7 Br2 N O
SMILES	BrC1(Br)C[C@]1([C@@H](O)C#N)C.BrC1(Br)C[C@@]1([C@H](O)C#N)C
Title of publication	(2R)-[(1S)-2,2-dibromo-1-methylcyclopropyl](hydroxy)ethanenitrile
Authors of publication	Baird, Mark S.; Malik, K.M. Abdul; Hursthouse, Michael B.; Hibbs, Dai E.; Lamond, Steven J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1994
Pages of publication	1036
a	14.447 ± 0.003 Å
b	6.624 ± 0.004 Å
c	9.49 ± 0.003 Å
α	90°
β	108.59 ± 0.02°
γ	90°
Cell volume	860.8 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0532
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.763
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
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.	1519135.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.	1519135.cif
135447	2015-04-30	cif/ Adding structures of 1519135 via cif-deposit CGI script.	1519135.cif