Crystallography Open Database

Information card for entry 1506149

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Structure parameters

Formula	C23 H23 N3 O2
Calculated formula	C23 H23 N3 O2
SMILES	C=C1c2cccc3c2[C@]24[C@H](N3C)Nc3ccccc3[C@@H]2[C@@H](C(=O)OC)N1CC4.C=C1c2cccc3c2[C@@]24[C@@H](N3C)Nc3ccccc3[C@H]2[C@H](C(=O)OC)N1CC4
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	15.568 ± 0.003 Å
b	8.5131 ± 0.0016 Å
c	15.752 ± 0.003 Å
α	90°
β	116.33 ± 0.004°
γ	90°
Cell volume	1871.1 ± 0.6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0868
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506149.cif
176729	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.	1506149.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506149.cif
48037	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506149 via cif-deposit CGI script.	1506149.cif