Crystallography Open Database

Information card for entry 1506932

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Structure parameters

Formula	C24 H17 N O3
Calculated formula	C24 H17 N O3
SMILES	O1c2c3ccccc3c3ccccc3c2O[C@@H]2O[C@]1(N=C2c1ccccc1)C.O1c2c3ccccc3c3ccccc3c2O[C@H]2O[C@@]1(N=C2c1ccccc1)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	10.5543 ± 0.0001 Å
b	12.653 ± 0.0004 Å
c	13.6927 ± 0.0003 Å
α	90°
β	103.879 ± 0.001°
γ	90°
Cell volume	1775.19 ± 0.07 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.1468
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	0.792
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506932.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.	1506932.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506932.cif
51554	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506932 via cif-deposit CGI script.	1506932.cif