Crystallography Open Database

Information card for entry 1543106

Preview

Coordinates	1543106.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7
Formula	C26 H33 N O5 S
Calculated formula	C26 H33 N O5 S
SMILES	S(=O)(=O)(n1c2ccccc2c(c1)[C@@H]1[C@H](O)CCC[C@H]1C(O)(C)C)c1ccccc1.O=C(C)C
Title of publication	Divergent enantioselective synthesis of hapalindole-type alkaloids using catalytic asymmetric hydrogenation of a ketone to construct the chiral core structure
Authors of publication	Liu, Yang; Cheng, Li-Jie; Yue, Hai-Tao; Che, Wen; Xie, Jian-Hua; Zhou, Qi-Lin
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4725
a	7.8163 ± 0.0016 Å
b	11.555 ± 0.002 Å
c	26.919 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2431.3 ± 0.8 Å³
Cell temperature	133.15 K
Ambient diffraction temperature	133.15 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	0.1148
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.1899
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
185128 (current)	2016-08-07	cif/ Updating files of 1543106 Original log message: Adding full bibliography for 1543106.cif.	1543106.cif
182058	2016-04-13	cif/ Adding structures of 1543106 via cif-deposit CGI script.	1543106.cif