Crystallography Open Database

Information card for entry 1553132

Preview

Coordinates	1553132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H23 N O3 S
Calculated formula	C13 H23 N O3 S
SMILES	S(=O)(N[C@@H](CCC)[C@@H]1C=C(C(=O)O1)C)C(C)(C)C
Title of publication	Studies on the asymmetric synthesis of pandamarilactonines: an unexpected syn-selective vinylogous Mannich reaction of N-tert-butanesulfinimines
Authors of publication	Ye, Jian-Liang; Zhang, Yu-Feng; Liu, Yang; Zhang, Jin-Yuan; Ruan, Yuan-Ping; Huang, Pei-Qiang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	6
Pages of publication	697
a	10.291 ± 0.002 Å
b	5.9808 ± 0.0012 Å
c	12.068 ± 0.002 Å
α	90°
β	103.531 ± 0.003°
γ	90°
Cell volume	722.1 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1553132.cif
233624	2019-11-23	cif/ Adding structures of 1553132 via cif-deposit CGI script.	1553132.cif