Crystallography Open Database

Information card for entry 1504920

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Structure parameters

Formula	C21 H18 F3 N O2
Calculated formula	C21 H18 F3 N O2
SMILES	N(C(=O)[C@](O)(C(F)(F)F)c1c2ccccc2ccc1)[C@H](C)c1ccccc1
Title of publication	(1-Naphthyl)(trifluoromethyl) O-carboxy anhydride as a chiral derivatizing agent: eclipsed conformation enforced by hydrogen bonding.
Authors of publication	Thillaye du Boullay, Olivier; Alba, Aurélie; Oukhatar, Fatima; Martin-Vaca, Blanca; Bourissou, Didier
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	20
Pages of publication	4669 - 4672
a	8.5521 ± 0.0011 Å
b	11.1926 ± 0.0015 Å
c	9.6514 ± 0.0013 Å
α	90°
β	90.428 ± 0.002°
γ	90°
Cell volume	923.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1504920.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.	1504920.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504920.cif
42463	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504920 via cif-deposit CGI script.	1504920.cif