Crystallography Open Database

Information card for entry 4028064

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Structure parameters

Formula	C26 H28 Br N O7
Calculated formula	C26 H28 Br N O7
SMILES	O1C(=O)C2=C(C(C(=C2c2cc(Br)ccc12)C(=O)OCC)(C(=O)C)C(=O)OCC)NC1CCCCC1
Title of publication	Synthesis of Cyclopentadiene-Fused Chromanones via One-Pot Multicomponent Reactions
Authors of publication	Mehdi Ghandi; Ali-Tabatabaei Ghomi; Maciej Kubicki
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2611 - 2616
a	9.5443 ± 0.0006 Å
b	10.3293 ± 0.0005 Å
c	13.6741 ± 0.0008 Å
α	93.636 ± 0.004°
β	98.925 ± 0.005°
γ	113.086 ± 0.005°
Cell volume	1213.6 ± 0.13 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028064.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028064.cif
94115	2014-01-21	cif/ Adding structures of 4028064 via cif-deposit CGI script.	4028064.cif