Crystallography Open Database

Information card for entry 1513748

Preview

Coordinates	1513748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 O4
Calculated formula	C27 H24 O4
SMILES	O=C1O[C@@H](C)C[C@H](OC(=O)[C@]23[C@]41[C@H]1c5ccccc5[C@H]5[C@@H]4[C@@H]3[C@H]5c3c([C@@H]21)cccc3)C
Title of publication	Synthesis of diastereometrically pure cubane-like photodimers from 2,4-pentanediyl-bis-2-naphthoates.
Authors of publication	Cheng, Su-Fang; Chen, Bin; Yang, Xiu-Jie; Luo, Lin; Zhang, Li-Ping; Wu, Li-Zhu; Tung, Chen-Ho
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2014
Journal volume	13
Journal issue	2
Pages of publication	261 - 265
a	13.9039 ± 0.0012 Å
b	8.8277 ± 0.0008 Å
c	16.789 ± 0.0016 Å
α	90°
β	93.294 ± 0.006°
γ	90°
Cell volume	2057.3 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176729 (current)	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.	1513748.cif
105760	2014-03-12	cif/ Adding structures of 1513748 via cif-deposit CGI script.	1513748.cif