Crystallography Open Database

Information card for entry 1543401

Preview

Coordinates	1543401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O3
Calculated formula	C18 H19 N O3
SMILES	o1c2c3c([nH]c(c3C(=O)C)C)C(=O)[C@H]3[C@H](c2cc1)CCCC3.o1c2c3c([nH]c(c3C(=O)C)C)C(=O)[C@@H]3[C@@H](c2cc1)CCCC3
Title of publication	A Light-Induced Vinylogous Nazarov-Type Cyclization.
Authors of publication	Pusch, Stefan; Schollmeyer, Dieter; Opatz, Till
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3043 - 3045
a	13.6505 ± 0.0008 Å
b	13.7482 ± 0.0007 Å
c	15.8641 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2977.2 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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