Crystallography Open Database

Information card for entry 1504332

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Structure parameters

Formula	C25 H21 N O5
Calculated formula	C25 H21 N O5
SMILES	O=c1oc2ccccc2c2O[C@@]3(Nc4c([C@H](c12)C3(C)C)cc(OC)cc4)c1occc1.O=c1oc2ccccc2c2O[C@]3(Nc4c([C@@H](c12)C3(C)C)cc(OC)cc4)c1occc1
Title of publication	Syntheses of Oxazabicycle Library via One-Pot Tandem Reactions
Authors of publication	Lai, Jiun-Ting; Shieh, Pei-Shan; Huang, Wei-Hao; Yang, Ding-Yah
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	381
a	7.2833 ± 0.0011 Å
b	18.243 ± 0.003 Å
c	15.361 ± 0.002 Å
α	90°
β	100.865 ± 0.003°
γ	90°
Cell volume	2004.4 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0652
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.413
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.	1504332.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.	1504332.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504332.cif
41294	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504332 via cif-deposit CGI script.	1504332.cif