Crystallography Open Database

Information card for entry 1504809

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Structure parameters

Formula	C16 H11 N O3
Calculated formula	C16 H11 N O3
SMILES	C1(=O)C=CC(=O)N1c1ccccc1Oc1ccccc1
Title of publication	A rigid molecular balance for measuring face-to-face arene-arene interactions.
Authors of publication	Carroll, William R.; Pellechia, Perry; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3547 - 3550
a	12.2428 ± 0.0005 Å
b	7.1477 ± 0.0003 Å
c	14.8334 ± 0.0006 Å
α	90°
β	101.573 ± 0.001°
γ	90°
Cell volume	1271.65 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.042
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
201954 (current)	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.	1504809.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.	1504809.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504809.cif
42383	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504809 via cif-deposit CGI script.	1504809.cif