Crystallography Open Database

Information card for entry 1513480

Preview

Coordinates	1513480.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 O2
Calculated formula	C30 H30 O2
SMILES	CO[C@H](Cc1cc2ccccc2c2c1cc1c(c2)c(C[C@H](OC)C)cc2c1cccc2)C
Title of publication	Synthesis of Functionalized Polycyclic Aromatic Compounds via a Formal [2 + 2]-Cycloaddition.
Authors of publication	Nagamoto, Yuuki; Yamaoka, Yousuke; Fujimura, Shun; Takemoto, Yoshiji; Takasu, Kiyosei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	3
Pages of publication	1008 - 1011
a	4.8479 ± 0.0007 Å
b	14.348 ± 0.003 Å
c	16.644 ± 0.003 Å
α	87.138 ± 0.004°
β	81.679 ± 0.004°
γ	80.307 ± 0.004°
Cell volume	1128.8 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.2702
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71075 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.	1513480.cif
104626	2014-03-11	cif/ Adding structures of 1513480 via cif-deposit CGI script.	1513480.cif