Crystallography Open Database

Information card for entry 1554808

Preview

Coordinates	1554808.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6a in manuscript
Formula	C27 H23 N O
Calculated formula	C27 H23 N O
SMILES	C1(c2c(cc3c(c2c2ccccc2)cccc3)c2c1cccc2)N1CCOCC1
Title of publication	Direct access to benzo[b]fluorenes via a gold-catalysed A3-coupling strategy
Authors of publication	Lustosa, Danilo M.; Cieslik, Patrick; Hartmann, Deborah; Bruckhoff, Tim; Rudolph, Matthias; Rominger, Frank; Hashmi, A. Stephen K.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	10
Pages of publication	1655
a	6.7344 ± 0.0004 Å
b	18.9552 ± 0.0012 Å
c	15.1244 ± 0.0008 Å
α	90°
β	90.856 ± 0.004°
γ	90°
Cell volume	1930.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1004
Residual factor for significantly intense reflections	0.0799
Weighted residual factors for significantly intense reflections	0.2324
Weighted residual factors for all reflections included in the refinement	0.2432
Goodness-of-fit parameter for all reflections included in the refinement	1.578
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238130 (current)	2019-11-24	cif/ Adding structures of 1554807, 1554808 via cif-deposit CGI script.	1554808.cif