Crystallography Open Database

Information card for entry 4038479

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Structure parameters

Formula	C18 H18 O3
Calculated formula	C18 H18 O3
SMILES	O1c2cc(ccc2C(=O)CC1(c1c(O)cc(cc1)C)C)C
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	10.5278 ± 0.0006 Å
b	12.1806 ± 0.0006 Å
c	11.4454 ± 0.0006 Å
α	90°
β	99.627 ± 0.002°
γ	90°
Cell volume	1447.03 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4038479.cif
253104	2020-06-12	cif/ Adding structures of 4038479 via cif-deposit CGI script.	4038479.cif