Crystallography Open Database

Information card for entry 1505999

Preview

Coordinates	1505999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H38 N2 O10
Calculated formula	C40 H36 N2 O10
SMILES	O=C1N(C(=O)c2c3c1ccc1c3c(C(=O)N(C1=O)c1c(OCC(=O)O)ccc(c1)C(CC)(C)C)cc2)c1c(OCC(=O)O)ccc(c1)C(CC)(C)C
Title of publication	Rapid screening of a receptor with molecular memory.
Authors of publication	Lavin, Judith M.; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2389 - 2392
a	31.7102 ± 0.0011 Å
b	31.7102 ± 0.0011 Å
c	9.791 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	8526.2 ± 0.8 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	1505999.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505999.cif
47916	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505999 via cif-deposit CGI script.	1505999.cif