Crystallography Open Database

Information card for entry 4038480

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Structure parameters

Formula	C26 H18 Br3 N O3
Calculated formula	C26 H18 Br3 N O3
SMILES	Brc1ccc2OC(=CC3(Oc4c(C(=C3)C)cc(Br)cc4)c2c1)c1c(O)ccc(Br)c1.N#CC
Title of publication	One-Pot Aldol Cascade for the Preparation of Isospiropyrans, Flavylium Salts and bis-Spiropyrans.
Authors of publication	Neal, Taylor A.; Eippert, Allyson B.; Chivington, Austin; Jamison, Andrew; Chukwuma, Chukwunalu; Moore, Curtis E.; Neal, Jennifer F.; Allen, Heather C.; Wysocki, Laura M.; Paul, Noel Michael; Badjic, Jovica D.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	11.0228 ± 0.0006 Å
b	9.1224 ± 0.0006 Å
c	22.8268 ± 0.0014 Å
α	90°
β	95.723 ± 0.002°
γ	90°
Cell volume	2283.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0548
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038480.cif
253105	2020-06-12	cif/ Adding structures of 4038480 via cif-deposit CGI script.	4038480.cif