Crystallography Open Database

Information card for entry 7224748

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Structure parameters

Formula	C33 H29 Br Cl N O4
Calculated formula	C33 H29 Br Cl N O4
SMILES	Brc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3CC(=C2C(=O)OCC)/C(=C/c2cc(Cl)ccc2)Cc2ccccc2)cc1.Brc1ccc([C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3CC(=C2C(=O)OCC)/C(=C/c2cc(Cl)ccc2)Cc2ccccc2)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	10.4479 ± 0.0002 Å
b	20.6292 ± 0.0003 Å
c	27.0817 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5836.97 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	7224748.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7224748.cif
180644	2016-03-31	cif/ Adding structures of 7224747, 7224748, 7224749, 7224750 via cif-deposit CGI script.	7224748.cif