Crystallography Open Database

Information card for entry 1504849

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Structure parameters

Formula	C26 H20 N2 O5
Calculated formula	C26 H20 N2 O5
SMILES	O[C@]1(c2ccccc2N=C1c1ccccc1)C[C@H](N1C(=O)c2ccccc2C1=O)C(=O)OC
Title of publication	Stereoselective oxidative rearrangement of 2-aryl tryptamine derivatives.
Authors of publication	Movassaghi, Mohammad; Schmidt, Michael A.; Ashenhurst, James A.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	18
Pages of publication	4009 - 4012
a	9.5418 ± 0.0003 Å
b	13.7866 ± 0.0004 Å
c	15.7652 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2073.9 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1504849.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.	1504849.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504849.cif
42416	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504849 via cif-deposit CGI script.	1504849.cif