Crystallography Open Database

Information card for entry 1546278

Preview

Coordinates	1546278.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	170401NO
Formula	C28 H22 O
Calculated formula	C28 H22 O
SMILES	O1[C@@]23c4c(c5c([C@]2(c2c6c(ccc12)cccc6)CC3(C)C)cccc5)cccc4.O1[C@]23c4c(c5c([C@@]2(c2c6c(ccc12)cccc6)CC3(C)C)cccc5)cccc4
Title of publication	Synthesis of π-Extended Fluoranthenes via a KHMDS-Promoted Anionic-Radical Reaction Cascade.
Authors of publication	Ogawa, Naoki; Yamaoka, Yousuke; Yamada, Ken-Ichi; Takasu, Kiyosei
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3327 - 3330
a	15.5228 ± 0.0002 Å
b	7.4794 ± 0.0001 Å
c	17.7719 ± 0.0003 Å
α	90°
β	110.099 ± 0.002°
γ	90°
Cell volume	1937.68 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0463
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
198432 (current)	2017-07-05	cif/ Updating files of 1546278, 1546279 Original log message: Adding full bibliography for 1546278--1546279.cif.	1546278.cif
197663	2017-06-09	cif/ Adding structures of 1546278 via cif-deposit CGI script.	1546278.cif