Crystallography Open Database

Information card for entry 1505942

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Structure parameters

Formula	C24 H27 N O6
Calculated formula	C24 H27 N O6
SMILES	O1C(=O)[C@@H]2CN([C@@]([C@]12C)(COCc1ccccc1)C(=O)OC)Cc1ccc(OC)cc1
Title of publication	Novel bicyclization reaction leading to a fused beta-lactone.
Authors of publication	Reddy, Leleti Rajender; Corey, E. J.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	8
Pages of publication	1717 - 1719
a	7.4379 ± 0.001 Å
b	11.1077 ± 0.0014 Å
c	13.6905 ± 0.0017 Å
α	90°
β	102.016 ± 0.002°
γ	90°
Cell volume	1106.3 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0425
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1505942.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505942.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.	1505942.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505942.cif
47872	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505942 via cif-deposit CGI script.	1505942.cif