Crystallography Open Database

Information card for entry 1563941

Preview

Coordinates	1563941.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Rac-4c-Butyl-4c,11-dihydro-10H-azuleno[1',2':1,2]indeno[5,6-d][1,3]dioxol-10-one
Formula	C22 H20 O3
Calculated formula	C22 H20 O3
SMILES	O1c2cc3c(cc2OC1)C1=C(C(=O)C2=CC=CC=CC12CCCC)C3
Title of publication	Discovery of a Photochemical Cascade Process by Flow-Based Interception of Isomerising Alkenes
Authors of publication	Di Filippo, Mara; Trujillo, Cristina; Sánchez-Sanz, Goar; Batsanov, Andrei Stepanovich; Baumann, Marcus
Journal of publication	Chemical Science
Year of publication	2021
a	6.8756 ± 0.0002 Å
b	8.8807 ± 0.0002 Å
c	14.0693 ± 0.0003 Å
α	84.736 ± 0.001°
β	86.7728 ± 0.0011°
γ	81.7271 ± 0.001°
Cell volume	845.74 ± 0.04 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
267259 (current)	2021-07-06	cif/ Adding structures of 1563940, 1563941 via cif-deposit CGI script.	1563941.cif