Crystallography Open Database

Information card for entry 4031934

4031933 << 4031934 >> 4031935

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Structure parameters

Formula	C9 H14 O3
Calculated formula	C9 H14 O3
SMILES	O=C(C)[C@@]1([C@@](O)(C(=O)CC1)C)C.O=C(C)[C@]1([C@](O)(C(=O)CC1)C)C
Title of publication	Asymmetric Desymmetrization of 1,3-Diketones via Intramolecular Benzoin Reaction.
Authors of publication	Li, Yuanzhen; Yang, Shuang; Wen, Genfa; Lin, Qiqiao; Zhang, Guoxiang; Qiu, Lin; Zhang, Xiaoyan; Du, Guangfen; Fang, Xinqiang
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	7
Pages of publication	2763 - 2769
a	6.1436 ± 0.0004 Å
b	6.8104 ± 0.0006 Å
c	10.8156 ± 0.0009 Å
α	87.661 ± 0.007°
β	78.156 ± 0.007°
γ	83.52 ± 0.006°
Cell volume	439.99 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54184 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.	4031934.cif
181337	2016-04-04	cif/ Adding structures of 4031934 via cif-deposit CGI script.	4031934.cif