Crystallography Open Database

Information card for entry 4038033

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Structure parameters

Formula	C12 H20 S2
Calculated formula	C12 H20 S2
SMILES	S1C2(SCC1)C[C@@H]1CCCCC[C@@H]1C2
Title of publication	Synthesis and Conformational Analysis of Parent Perhydroazulenes Reveals an Energetically Preferred cis Ring Fusion.
Authors of publication	Saito, Fumito; Becker, Jonathan; Schreiner, Peter R.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	5.9709 ± 0.0003 Å
b	10.3213 ± 0.0005 Å
c	11.0614 ± 0.0006 Å
α	112.027 ± 0.0017°
β	103.994 ± 0.0019°
γ	99.262 ± 0.002°
Cell volume	588.69 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0437
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038033.cif
248988	2020-03-05	cif/ Adding structures of 4038033 via cif-deposit CGI script.	4038033.cif