Crystallography Open Database

Information card for entry 1546977

Preview

Coordinates	1546977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N2 O S
Calculated formula	C14 H16 N2 O S
SMILES	S=C1N2C[C@@H](C(=O)N1Cc1ccccc1)CCC2
Title of publication	Biomimetic Synthesis of Macahydantoins A and B from Lepidium meyenii, and Structure Revision of Macahydantoin B as a Class of Thiohydantoin with a 4-Methyl-hexahydropyrrolo[1,2-c]imidazole Skeleton.
Authors of publication	Zhou, Min; Ma, Hang-Ying; Xing, Huan-Huan; Li, Ping; Li, Gan-Peng; Geng, Hui-Chun; Hu, Qiu-Fen; Yang, Guang-Yu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4952 - 4955
a	6.183 ± 0.0007 Å
b	11.5573 ± 0.0013 Å
c	17.814 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1273 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0832
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.1935
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
201754 (current)	2017-10-05	cif/ Updating files of 1546977 Original log message: Adding full bibliography for 1546977.cif.	1546977.cif
200386	2017-09-09	cif/ Adding structures of 1546977 via cif-deposit CGI script.	1546977.cif