Crystallography Open Database

Information card for entry 1518997

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Structure parameters

Formula	C11 H14 O3
Calculated formula	C11 H14 O3
SMILES	O=C1C(=O)C=C(OC)C(=C1)C(C)(C)C
Title of publication	Bioinspired Organocatalytic Aerobic C-H Oxidation of Amines with an ortho-Quinone Catalyst.
Authors of publication	Qin, Yan; Zhang, Long; Lv, Jian; Luo, Sanzhong; Cheng, Jin-Pei
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1469 - 1472
a	14.5121 ± 0.0011 Å
b	5.9558 ± 0.0003 Å
c	24.1332 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2085.9 ± 0.2 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0477
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1097
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
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.	1518997.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.	1518997.cif
134717	2015-04-04	cif/ Adding structures of 1518997 via cif-deposit CGI script.	1518997.cif