Crystallography Open Database

Information card for entry 7111531

Preview

Structure parameters

Formula	C16 H15 N O
Calculated formula	C16 H15 N O
SMILES	n1(c2cccc3c2c(c1)CC1C(=O)C3CCC=1)C
Title of publication	Bridgehead enolates and bridgehead alkenes in a welwistatin model series
Authors of publication	Boissel, Valerie; Simpkins, Nigel S.; Bhalay, Gurdip; Blake, Alexander J.; Lewis, William
Journal of publication	Chemical Communications
Year of publication	2009
Journal issue	11
Pages of publication	1398 - 1400
a	9.7651 ± 0.0014 Å
b	14.083 ± 0.002 Å
c	10.0083 ± 0.0014 Å
α	90°
β	117.807 ± 0.002°
γ	90°
Cell volume	1217.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0587
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1285
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111531.cif
180229	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15.	7111531.cif
96624	2014-01-29	cif/ Adding structures of 7111531, 7111532 via cif-deposit CGI script.	7111531.cif