Crystallography Open Database

Information card for entry 4038482

Preview

Coordinates	4038482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cl O5
Calculated formula	C17 H17 Cl O5
SMILES	Oc1cc2[o+]c(cc(c2cc1)C)c1c(O)cc(O)cc1.OC.[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	9.1565 ± 0.0003 Å
b	14.1329 ± 0.0005 Å
c	12.2218 ± 0.0004 Å
α	90°
β	106.165 ± 0.002°
γ	90°
Cell volume	1519.07 ± 0.09 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
253107 (current)	2020-06-12	cif/ Adding structures of 4038482 via cif-deposit CGI script.	4038482.cif