Crystallography Open Database

Information card for entry 4026759

Preview

Coordinates	4026759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O4
Calculated formula	C18 H15 N O4
SMILES	O(c1cc2c(cc1OC)/C(=C/c1ccc(N(=O)=O)cc1)C=C2)C
Title of publication	Substituent Effects on the Iodine-Catalyzed Thermal Cyclization of 3,4-Diphenylbuta-1,3-dienyl Isocyanates: Mechanistic Studies
Authors of publication	Ta-Hsien Chuang; Wei-Yu Chang; Chien-Fu Li; Yu-Chia Wen; Chia-Chen Tsai
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9678 - 9686
a	15.717 Å
b	12.299 Å
c	15.454 Å
α	90°
β	95.11°
γ	90°
Cell volume	2975.44 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1248
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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