Crystallography Open Database

Information card for entry 7159006

Preview

Coordinates	7159006.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	p-tolualdehyde cyanohydrin
Formula	C9 H9 N O
Calculated formula	C9 H9 N O
SMILES	O[C@@H](c1ccc(cc1)C)C#N
Title of publication	Asymmetric Strecker reaction at the solid/solid interface.
Authors of publication	Yoshimura, Yuki; Tanaka, Yudai; Kobayashi, Ryota; Niikura, Kohei; Kawasaki, Tsuneomi
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	3
Pages of publication	520 - 524
a	7.99688 ± 0.00014 Å
b	10.47544 ± 0.00019 Å
c	18.8109 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1575.8 ± 0.05 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283490 (current)	2023-05-05	cif/ Updating files of 7159004, 7159005, 7159006 Original log message: Adding full bibliography for 7159004--7159006.cif.	7159006.cif
279378	2022-11-18	cif/ Adding structures of 7159004, 7159005, 7159006 via cif-deposit CGI script.	7159006.cif