Crystallography Open Database

Information card for entry 4022626

Preview

Coordinates	4022626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H17 N O6
Calculated formula	C27 H17 N O6
SMILES	O=C1c2c(cccc2)C(=O)C(=C1OC(=O)C1=C(c2c(C1=O)cccc2)N(C)c1ccccc1)O
Title of publication	Reactivity of Indanedioneketene Dimer with Amines
Authors of publication	Elizabeth Malamidou-Xenikaki; Spyros Spyroudis; Maria Tsanakopoulou; Harald Krautscheid
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	502 - 508
a	7.3809 ± 0.0004 Å
b	12.7529 ± 0.0008 Å
c	22.3545 ± 0.0015 Å
α	90°
β	91.037 ± 0.008°
γ	90°
Cell volume	2103.8 ± 0.2 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	0.814
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4022626.html