Crystallography Open Database

Information card for entry 4331736

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Coordinates	4331736.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,3-(i-PrS)2C6H3NHCO-t-Bu
Formula	C17 H27 N O S2
Calculated formula	C17 H27 N O S2
SMILES	S(C(C)C)c1c(SC(C)C)c(NC(=O)C(C)(C)C)ccc1
Title of publication	Systematic Investigation of Relationship between Strength of NH...S Hydrogen Bond and Reactivity of Molybdoenzyme Models
Authors of publication	Taka-aki Okamura; Yasuhito Ushijima; Yui Omi; Kiyotaka Onitsuka
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	381 - 394
a	20.503 ± 0.005 Å
b	11.373 ± 0.003 Å
c	16.802 ± 0.004 Å
α	90°
β	108.502 ± 0.011°
γ	90°
Cell volume	3715.4 ± 1.6 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.2039
Weighted residual factors for all reflections included in the refinement	0.2148
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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