Crystallography Open Database

Information card for entry 1504812

Preview

Coordinates	1504812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N4 O3
Calculated formula	C18 H20 N4 O3
SMILES	c1(c2c(cc(cc2)OC)OC(C)C)nn(c2ccc(cc2)OC)nn1
Title of publication	Discovery of long-wavelength photoactivatable diaryltetrazoles for bioorthogonal 1,3-dipolar cycloaddition reactions.
Authors of publication	Wang, Yizhong; Hu, Wen J.; Song, Wenjiao; Lim, Reyna K. V.; Lin, Qing
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	17
Pages of publication	3725 - 3728
a	10.0439 ± 0.0005 Å
b	16.4876 ± 0.0008 Å
c	10.983 ± 0.0005 Å
α	90°
β	116.068 ± 0.001°
γ	90°
Cell volume	1633.76 ± 0.14 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 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	0.0386
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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