Crystallography Open Database

Information card for entry 4038483

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Structure parameters

Formula	C26 H18 Cl3 N O3
Calculated formula	C26 H18 Cl3 N O3
SMILES	Clc1ccc2OC3(C=C(c2c1)C)c1c(OC(=C3)c2c(O)ccc(Cl)c2)ccc(Cl)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	10.783 ± 0.0002 Å
b	9.095 ± 0.0002 Å
c	22.4992 ± 0.0004 Å
α	90°
β	96.644 ± 0.001°
γ	90°
Cell volume	2191.71 ± 0.07 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	0.0386
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4038483.cif
253108	2020-06-12	cif/ Adding structures of 4038483 via cif-deposit CGI script.	4038483.cif