Crystallography Open Database

Information card for entry 7224750

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Structure parameters

Formula	C26 H27 N O4
Calculated formula	C26 H27 N O4
SMILES	OC/C(=C\c1ccccc1)C1=C([C@H]([C@@H]2[C@H](C1)C(=O)N(C2=O)C)c1ccc(OC)cc1)C.OC/C(=C\c1ccccc1)C1=C([C@@H]([C@H]2[C@@H](C1)C(=O)N(C2=O)C)c1ccc(OC)cc1)C
Title of publication	Synthesis of highly functionalized [3]dendralenes and their Diels-Alder reaction displaying unexpected regioselectivity
Authors of publication	Naidu, Gonna Somu; Singh, Rekha; Kumar, Mukesh; Ghosh, Sunil Kumar
Journal of publication	RSC Adv.
Year of publication	2016
a	14.7213 ± 0.0014 Å
b	12.0482 ± 0.001 Å
c	13.0935 ± 0.001 Å
α	90°
β	109.305 ± 0.011°
γ	90°
Cell volume	2191.8 ± 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	0.0774
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1452
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224750.cif
180644	2016-03-31	cif/ Adding structures of 7224747, 7224748, 7224749, 7224750 via cif-deposit CGI script.	7224750.cif