Crystallography Open Database

Information card for entry 1516631

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Structure parameters

Formula	C9 H15 N O3 S
Calculated formula	C9 H15 N O3 S
SMILES	S=C(C)N1[C@@H](C[C@H](C1)OC)C(=O)OC
Title of publication	n→ π* Interactions Engender Chirality in Carbonyl Groups.
Authors of publication	Choudhary, Amit; Newberry, Robert W.; Raines, Ronald T.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3421 - 3423
a	6.3034 ± 0.0009 Å
b	6.8102 ± 0.0009 Å
c	12.5634 ± 0.0017 Å
α	90°
β	99.245 ± 0.002°
γ	90°
Cell volume	532.31 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0422
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516631.cif
176729	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.	1516631.cif
119281	2014-07-05	cif/ Updating files of 1516628, 1516629, 1516630, 1516631, 1516632, 1516633 Original log message: Adding full bibliography for 1516628--1516633.cif.	1516631.cif
117643	2014-06-15	cif/ Adding structures of 1516631 via cif-deposit CGI script.	1516631.cif