Crystallography Open Database

Information card for entry 4026940

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Structure parameters

Formula	C27 H24 O4
Calculated formula	C27 H24 O4
SMILES	O=C1O[C@H](C)C[C@H](OC(=O)C23[C@H]4c5ccccc5[C@H]5C2C21[C@H]5c1c([C@H]4C32)cccc1)C
Title of publication	Enhancement of Diastereoselectivity in Photodimerization of Alkyl 2-Naphthoates with Chiral Auxiliaries via Inclusion within γ-Cyclodextrin Cavities
Authors of publication	Hong-Xia Xu; Su-Fang Cheng; Xiu-Jie Yang; Bin Chen; Yue Chen; Li-Ping Zhang; Li-Zhu Wu; Weihai Fang; Chen-Ho Tung; Richard G. Weiss
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1685 - 1692
a	8.0546 ± 0.0007 Å
b	8.0546 ± 0.0007 Å
c	32.476 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2106.9 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026940.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026940.cif
81005	2013-04-13	cif/ Adding structures of 4026940 via cif-deposit CGI script.	4026940.cif