Crystallography Open Database

Information card for entry 1513339

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Structure parameters

Common name	12263b
Formula	C33 H28 N2 O4
Calculated formula	C33 H28 N2 O4
SMILES	O[C@]1(C(=O)N(C)c2ccccc12)Cc1cc(C)cc2O[C@@H](c3c(c12)cc1c(c3)C(=O)N(C1)c1ccccc1)C.O[C@@]1(C(=O)N(C)c2ccccc12)Cc1cc(C)cc2O[C@H](c3c(c12)cc1c(c3)C(=O)N(C1)c1ccccc1)C
Title of publication	The aromatic ene reaction
Authors of publication	Niu, Dawen; Hoye, Thomas R.
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	6
Journal issue	1
Pages of publication	34
a	8.441 ± 0.002 Å
b	10.983 ± 0.003 Å
c	13.892 ± 0.004 Å
α	90.769 ± 0.004°
β	90.334 ± 0.004°
γ	94.472 ± 0.004°
Cell volume	1283.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1348
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513339.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.	1513339.cif
102495	2014-02-20	cif/ Adding structures of 1513339 via cif-deposit CGI script.	1513339.cif