Crystallography Open Database

Information card for entry 1517232

Preview

Coordinates	1517232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 N O2 S
Calculated formula	C16 H23 N O2 S
SMILES	S(=O)(N[C@@H]1c2cc(C)ccc2OC[C@@H]1C=C)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	5.526 ± 0.0009 Å
b	11.111 ± 0.002 Å
c	13.716 ± 0.002 Å
α	90°
β	98.463 ± 0.009°
γ	90°
Cell volume	833 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0435
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1517232.cif
123115	2014-09-06	cif/ Updating files of 1517232, 1517233, 1517234, 1517235 Original log message: Adding full bibliography for 1517232--1517235.cif.	1517232.cif
120859	2014-07-29	cif/ Adding structures of 1517232 via cif-deposit CGI script.	1517232.cif