Crystallography Open Database

Information card for entry 1554807

Preview

Coordinates	1554807.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5a in manuscript
Formula	C27 H23 N O
Calculated formula	C27 H23 N O
SMILES	C1(c2cc3ccccc3c(c2c2ccccc12)c1ccccc1)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	10.4979 ± 0.0007 Å
b	10.7112 ± 0.0007 Å
c	10.8365 ± 0.0007 Å
α	60.7986 ± 0.0016°
β	76.2796 ± 0.0017°
γ	71.3801 ± 0.0017°
Cell volume	1003.08 ± 0.12 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0956
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
238130 (current)	2019-11-24	cif/ Adding structures of 1554807, 1554808 via cif-deposit CGI script.	1554807.cif