Crystallography Open Database

Information card for entry 1506148

Preview

Coordinates	1506148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H27 N3 O4
Calculated formula	C24 H27 N3 O4
SMILES	O(C(=O)N1[C@H]([C@@H]2c3c(N[C@@H]4N(c5c([C@]24CC1)cccc5)C)cccc3)C(=O)OC)CC.O(C(=O)N1[C@@H]([C@H]2c3c(N[C@H]4N(c5c([C@@]24CC1)cccc5)C)cccc3)C(=O)OC)CC
Title of publication	Generation of aza-ortho-xylylenes via ring opening of 2-(2-acylaminophenyl)aziridines: application in the construction of the communesin ring system.
Authors of publication	Crawley, Seth L.; Funk, Raymond L.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	18
Pages of publication	3995 - 3998
a	11.0388 ± 0.0014 Å
b	12.2504 ± 0.0015 Å
c	15.617 ± 0.002 Å
α	90°
β	99.91 ± 0.002°
γ	90°
Cell volume	2080.4 ± 0.5 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
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	0.0509
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
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.	1506148.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506148.cif
48036	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506148 via cif-deposit CGI script.	1506148.cif