Crystallography Open Database

Information card for entry 4111076

Preview

Coordinates	4111076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O2
Calculated formula	C17 H18 O2
SMILES	O(C(=C(C)C)C1=C[C@@H]2C[C@@H]2c2ccccc12)C(=O)C
Title of publication	Synthesis of Benzonorcaradienes by Gold(I)-Catalyzed [4+3] Annulation
Authors of publication	David J. Gorin; Pascal Dubé; F. Dean Toste
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14480 - 14481
a	8.545 ± 0.002 Å
b	8.875 ± 0.002 Å
c	9.964 ± 0.002 Å
α	90°
β	113.978 ± 0.003°
γ	90°
Cell volume	690.4 ± 0.3 Å³
Cell temperature	115.2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections	0.0405
Weighted residual factors for all reflections included in the refinement	0.0397
Goodness-of-fit parameter for all reflections included in the refinement	1.851
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111076.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111076.cif
60600	2012-06-15	cif/ Adding structures of 4111076 via cif-deposit CGI script.	4111076.cif