Crystallography Open Database

Information card for entry 4034009

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Structure parameters

Formula	C9 H10 O2
Calculated formula	C9 H10 O2
SMILES	O1[C@@H]2[C@@H]3CC[C@H]([C@H]1C=C2)C3=O
Title of publication	Electronic Donation or Steric Contraction: A Spectroscopic and Structural Analysis of Medium-Sized Constrained Rings for Potential Long-Range Hyperconjugation.
Authors of publication	Lee, Robert; Bashrum, Bryan; Cagle, Ethan C.; Walters, Jillian; Massey, Jake; Zanghi, Monica; Birchfield, Carolyn; French, David; Joy, Jessica; Dos Passos Gomes, Gabriel; Wiget, Paul A.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	9897 - 9906
a	6.2951 ± 0.0001 Å
b	10.3461 ± 0.0001 Å
c	10.9731 ± 0.0001 Å
α	90°
β	95.099 ± 0.001°
γ	90°
Cell volume	711.847 ± 0.015 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0413
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034009.cif
222568	2019-11-04	cif/ Adding structures of 4034009 via cif-deposit CGI script.	4034009.cif