Crystallography Open Database

Information card for entry 1517235

Preview

Coordinates	1517235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O3 S
Calculated formula	C19 H21 N O3 S
SMILES	S(=O)(N1[C@@H]2c3c(OC[C@@]42C(=CC(=O)C4=C)C1)cccc3)C(C)(C)C
Title of publication	Indium-Mediated Asymmetric Intramolecular Allenylation of N-tert-Butanesulfinyl Imines: Efficient and Practical Access to Chiral 3-Allenyl-4-aminochromanes.
Authors of publication	Su, Lin; Zhu, Ting-Shun; Xu, Ming-Hua
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	16
Pages of publication	4118 - 4121
a	11.8178 ± 0.0008 Å
b	6.1413 ± 0.0004 Å
c	12.0958 ± 0.0008 Å
α	90°
β	95.858 ± 0.005°
γ	90°
Cell volume	873.29 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0657
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517235.cif
123115	2014-09-06	cif/ Updating files of 1517232, 1517233, 1517234, 1517235 Original log message: Adding full bibliography for 1517232--1517235.cif.	1517235.cif
120862	2014-07-29	cif/ Adding structures of 1517235 via cif-deposit CGI script.	1517235.cif