Crystallography Open Database

Information card for entry 1519179

1519178 << 1519179 >> 1519180

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Coordinates	1519179.cif
External links	PubChem

Structure parameters

Formula	C14 H24 Br N O2 Si
Calculated formula	C14 H24 Br N O2 Si
SMILES	Br[C@H]1[C@H]2[C@@H](C[C@@H]1O)[C@@](O[Si](C)(C)C(C)(C)C)(C2)C#N.Br[C@@H]1[C@@H]2[C@H](C[C@H]1O)[C@](O[Si](C)(C)C(C)(C)C)(C2)C#N
Title of publication	2-Bromo-3-hydroxy-6-cyano-6-(t-butyldimethylsiloxy)bicyclo(3.2.0)heptane
Authors of publication	Roberts, S. M.; Hursthouse, Michael B.; Coles, Simon J.; Barkley, J. V.; Gregory, R. J. H.; Hibbs, D. E.
Journal of publication	Crystal Structure Report Archive
Year of publication	1997
Pages of publication	105
a	6.09 ± 0.001 Å
b	8.114 ± 0.002 Å
c	18.467 ± 0.004 Å
α	101.11 ± 0.03°
β	95.3 ± 0.03°
γ	106.29 ± 0.03°
Cell volume	849 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for all reflections	0.0671
Weighted residual factors for significantly intense reflections	0.0643
Goodness-of-fit parameter for all reflections	0.73
Goodness-of-fit parameter for significantly intense reflections	0.843
Diffraction radiation wavelength	0.71069 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.	1519179.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.	1519179.cif
135495	2015-05-04	cif/ Adding structures of 1519179 via cif-deposit CGI script.	1519179.cif