Crystallography Open Database

Information card for entry 1563940

Preview

Coordinates	1563940.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Rac-(2aR,4aR,11aR)-4a-butyl-4a,10-dihydrocyclobuta[3a',4']pentaleno- [1',2':1,2]indeno[5,6-d][1,3]dioxol-11(2aH)-one
Formula	C22 H20 O3
Calculated formula	C22 H20 O3
SMILES	O=C1[C@]23C=C[C@H]2C=C[C@@]3(C2=C1Cc1c2cc2OCOc2c1)CCCC.O=C1[C@@]23C=C[C@@H]2C=C[C@]3(C2=C1Cc1c2cc2OCOc2c1)CCCC
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	6.7532 ± 0.0002 Å
b	9.4136 ± 0.0003 Å
c	14.1529 ± 0.0004 Å
α	109.249 ± 0.0011°
β	93.9771 ± 0.0013°
γ	92.7275 ± 0.0013°
Cell volume	845.01 ± 0.04 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0603
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1563940.cif