Crystallography Open Database

Information card for entry 7241295

Preview

Coordinates	7241295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 O6
Calculated formula	C18 H16 O6
SMILES	O(c1ccccc1c1c(cc(cc1C=O)C(=O)OC)C(=O)OC)C
Title of publication	Biaryl and atropisomeric biaryl aldehyde synthesis by one-step, metal-free benzannulation of aryl enals and propiolates
Authors of publication	Hu, Deqing; Yang, Lu; Wan, Jie-Ping
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	20
Pages of publication	6773 - 6777
a	9.1121 ± 0.0018 Å
b	9.4374 ± 0.0019 Å
c	10.647 ± 0.002 Å
α	95.85 ± 0.03°
β	104.17 ± 0.03°
γ	111.98 ± 0.03°
Cell volume	803.9 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.0573
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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
258877 (current)	2020-11-06	cif/ Updating files of 7241295 Original log message: Adding full bibliography for 7241295.cif.	7241295.cif
256699	2020-09-24	cif/ Adding structures of 7241295 via cif-deposit CGI script.	7241295.cif