Crystallography Open Database

Information card for entry 1506873

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Structure parameters

Formula	C12 H16 O2
Calculated formula	C12 H16 O2
SMILES	O(C)C1(CCC(OC)(CC1)C#C)C#C
Title of publication	Synthesis and first molecular structure of a bis-2-spiro-1-boraadamantane derivative.
Authors of publication	Wagner, Carl E.; Shea, Kenneth J.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	3
Pages of publication	313 - 316
a	8.3435 ± 0.0006 Å
b	6.6015 ± 0.0004 Å
c	9.8836 ± 0.0007 Å
α	90°
β	90.892 ± 0.001°
γ	90°
Cell volume	544.32 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0485
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.476
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506873.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.	1506873.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506873.cif
51511	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506873 via cif-deposit CGI script.	1506873.cif