Crystallography Open Database

Information card for entry 1570040

Preview

Coordinates	1570040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O4
Calculated formula	C12 H12 O4
Title of publication	Rearrangement of a carboxy-substituted spiro[4.4]nonatriene to annulated fulvenes through a Pd(ii)-mediated 1,5-vinyl shift.
Authors of publication	Goyal, Karan; Kukier, Garrett A.; Chen, Xiangyang; Turlik, Aneta; Houk, K. N.; Sarpong, Richmond
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	42
Pages of publication	11809 - 11817
a	17.14 ± 0.0002 Å
b	8.0962 ± 0.0001 Å
c	31.5007 ± 0.0004 Å
α	90°
β	105.166 ± 0.001°
γ	90°
Cell volume	4219.07 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287300 (current)	2023-11-06	cif/ Updating files of 1570039, 1570040, 1570041 Original log message: Adding full bibliography for 1570039--1570041.cif.	1570040.cif
286656	2023-10-05	cif/ Adding structures of 1570039, 1570040, 1570041 via cif-deposit CGI script.	1570040.cif