Crystallography Open Database

Information card for entry 7118047

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Coordinates	7118047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N3 S
Calculated formula	C18 H15 N3 S
Title of publication	Diversity-oriented heterocyclic synthesis using divergent reactivity of N-substituted iso(thio)cyanates.
Authors of publication	Vincent-Rocan, Jean-François; Derasp, Joshua S.; Beauchemin, André M
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2015
Journal volume	51
Journal issue	91
Pages of publication	16405 - 16408
a	9.3536 ± 0.0002 Å
b	17.701 ± 0.0004 Å
c	9.8752 ± 0.0002 Å
α	90°
β	111.505 ± 0.0012°
γ	90°
Cell volume	1521.2 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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