Crystallography Open Database

Information card for entry 7224749

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Structure parameters

Formula	C34 H32 Br N O5
Calculated formula	C34 H32 Br N O5
SMILES	Brc1ccc([C@H]2C(=C(C(=C\c3ccc(OC)cc3)\Cc3ccccc3)C[C@@H]3[C@H]2C(=O)N(C3=O)C)C(=O)OCC)cc1.Brc1ccc([C@@H]2C(=C(C(=C\c3ccc(OC)cc3)\Cc3ccccc3)C[C@H]3[C@@H]2C(=O)N(C3=O)C)C(=O)OCC)cc1
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	13.0988 ± 0.0011 Å
b	27.6314 ± 0.0014 Å
c	8.4212 ± 0.0005 Å
α	90°
β	93.631 ± 0.007°
γ	90°
Cell volume	3041.8 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.113
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.2324
Weighted residual factors for all reflections included in the refinement	0.282
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	7224749.cif
180644	2016-03-31	cif/ Adding structures of 7224747, 7224748, 7224749, 7224750 via cif-deposit CGI script.	7224749.cif