Crystallography Open Database

Information card for entry 7212186

Preview

Coordinates	7212186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N O S
Calculated formula	C16 H15 N O S
SMILES	O=C1C(=C(CCC1)C)Sc1nc2ccccc2cc1
Title of publication	Development of novel thioether compound for spontaneous chiral crystallization
Authors of publication	Kinuta, Takafumi; Yokoyama, Emi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1394
a	7.6159 ± 0.0005 Å
b	10.3651 ± 0.0007 Å
c	17.2948 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1365.24 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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