Crystallography Open Database

Information card for entry 1506931

Preview

Coordinates	1506931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N3 O7
Calculated formula	C29 H21 N3 O7
SMILES	O1[C@@]23O[C@@]4([C@@]3(O[C@@H]3O[C@H]1N=C3c1ccccc1)c1c(N2C(=O)C)cccc1)c1ccccc1N(C4=O)C(=O)C.O1[C@]23O[C@]4([C@]3(O[C@H]3O[C@@H]1N=C3c1ccccc1)c1c(N2C(=O)C)cccc1)c1ccccc1N(C4=O)C(=O)C
Title of publication	Photoinduced [4 + 4] cycloadditions of o-quinones with oxazoles.
Authors of publication	Zhang, Yan; Wang, Lei; Zhang, Min; Fun, Hoong-Kun; Xu, Jian-Hua
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	26
Pages of publication	4893 - 4895
a	17.2335 ± 0.0011 Å
b	14.9473 ± 0.0009 Å
c	9.4343 ± 0.0006 Å
α	90°
β	97.164 ± 0.001°
γ	90°
Cell volume	2411.2 ± 0.3 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	0.0697
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1506931.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506931.cif
51553	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506931 via cif-deposit CGI script.	1506931.cif