Crystallography Open Database

Information card for entry 7158217

Preview

Coordinates	7158217.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Rupestine D
Chemical name	Rupestine D
Formula	C14 H19 N O
Calculated formula	C14 H19 N O
SMILES	O=C([C@@H]1Cc2nc(ccc2[C@@H](C)CC1)C)C
Title of publication	Enantioselective construction of substituted pyridine and a seven-membered carbocyclic skeleton: biomimetic synthesis of (-)-rupestine D, (-)-guaipyridine, (-)-epiguaipyridine, and (-)-cananodine and their stereoisomers.
Authors of publication	Zhang, Cun; Wang, Bianlin; Aibibula, Paruke; Zhao, Jiangyu; Aisa, Haji Akber
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	32
Pages of publication	7081 - 7084
a	4.9824 ± 0.0002 Å
b	11.7685 ± 0.0005 Å
c	10.6674 ± 0.0005 Å
α	90°
β	101.617 ± 0.002°
γ	90°
Cell volume	612.67 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
268924 (current)	2021-09-06	cif/ Updating files of 7158216, 7158217 Original log message: Adding full bibliography for 7158216--7158217.cif.	7158217.cif
267971	2021-08-06	cif/ Adding structures of 7158216, 7158217 via cif-deposit CGI script.	7158217.cif