Crystallography Open Database

Information card for entry 1504169

Preview

Coordinates	1504169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N3 O3
Calculated formula	C25 H27 N3 O3
SMILES	O=C(NC(C)(C)C)C(N(Cc1ccccc1)c1ccccc1N(=O)=O)c1ccccc1
Title of publication	Highly efficient oxidation of amines to imines by singlet oxygen and its application in Ugi-type reactions.
Authors of publication	Jiang, Gaoxi; Chen, Jian; Huang, Jie-Sheng; Che, Chi-Ming
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4568 - 4571
a	9.7384 ± 0.0009 Å
b	12.008 ± 0.0012 Å
c	19.3474 ± 0.0018 Å
α	90°
β	94.943 ± 0.002°
γ	90°
Cell volume	2254 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
176729 (current)	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.	1504169.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504169.cif
39438	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504169 via cif-deposit CGI script.	1504169.cif