Crystallography Open Database

Information card for entry 4038481

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Structure parameters

Formula	C16 H13 Cl O4
Calculated formula	C16 H13 Cl O4
SMILES	Oc1cc2[o+]c(cc(c2cc1)C)c1c(O)cc(O)cc1.[Cl-]
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	5.9006 ± 0.0003 Å
b	15.9293 ± 0.0009 Å
c	14.4042 ± 0.0009 Å
α	90°
β	101.031 ± 0.002°
γ	90°
Cell volume	1328.87 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.045
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4038481.cif
253106	2020-06-12	cif/ Adding structures of 4038481 via cif-deposit CGI script.	4038481.cif