Crystallography Open Database

Information card for entry 1564313

Preview

Coordinates	1564313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O3 S
Calculated formula	C21 H19 N O3 S
SMILES	S(=O)(=O)(C1=C(c2ccc(C#N)cc2)C(=O)C(C1)(C)C)c1ccc(C)cc1
Title of publication	Solvent-controlled photocatalytic divergent cyclization of alkynyl aldehydes: access to cyclopentenones and dihydropyranols
Authors of publication	Zhu, Haiqian; Zheng, Hanliang; Zhang, Junhua; Feng, Jian; Kong, Lichun; Zhang, Fang; Xue, Xiao-Song; Zhu, Gangguo
Journal of publication	Chemical Science
Year of publication	2021
a	5.8167 ± 0.0002 Å
b	17.2043 ± 0.0006 Å
c	19.0214 ± 0.0008 Å
α	90°
β	91.831 ± 0.002°
γ	90°
Cell volume	1902.54 ± 0.12 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1564313.cif
267888	2021-08-02	cif/ Adding structures of 1564313, 1564314 via cif-deposit CGI script.	1564313.cif