Crystallography Open Database

Information card for entry 4035649

Preview

Coordinates	4035649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 N2 O2
Calculated formula	C26 H24 N2 O2
SMILES	c1c(c2c(c1)ccccc2)CC(=O)NCCNC(=O)Cc1ccc2cccccc12
Title of publication	Catalytic Functionalization of C-H Bonds of Azulene by Carbene/Nitrene Incorporation.
Authors of publication	Carreras, Javier; Popowski, Yanay; Caballero, Ana; Amir, Elizabeth; Pérez, Pedro J
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	18
Pages of publication	11125 - 11132
a	38.954 ± 0.003 Å
b	5.8456 ± 0.0004 Å
c	9.0416 ± 0.0006 Å
α	90°
β	91.242 ± 0.004°
γ	90°
Cell volume	2058.4 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
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	0.1239
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.2234
Weighted residual factors for all reflections included in the refinement	0.338
Goodness-of-fit parameter for all reflections included in the refinement	1.277
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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