Crystallography Open Database

Information card for entry 4127268

Preview

Coordinates	4127268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 N O3 S
Calculated formula	C13 H21 N O3 S
SMILES	CC(C)(C)S(N[C@@H]1C=CC[C@]21C(=O)OCCC2)=O
Title of publication	Calyciphylline B-Type Alkaloids: Total Syntheses of (-)-Daphlongamine H and (-)-Isodaphlongamine H.
Authors of publication	Hugelshofer, Cedric L.; Palani, Vignesh; Sarpong, Richmond
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	21
Pages of publication	8431 - 8435
a	6.1765 ± 0.0001 Å
b	9.2268 ± 0.0001 Å
c	24.6586 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1405.28 ± 0.03 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	0.0249
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223207 (current)	2019-11-04	cif/ Updating files of 4127268 Original log message: Adding full bibliography for 4127268.cif.	4127268.cif
215220	2019-05-17	cif/ Adding structures of 4127268 via cif-deposit CGI script.	4127268.cif