Crystallography Open Database

Information card for entry 4025101

Preview

Coordinates	4025101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Cl3 N O4
Calculated formula	C15 H17 Cl3 N O4
SMILES	ClC1=C(OC2CC([N](=O)C(C2)(C)C)(C)C)C(=O)C(=C(Cl)C1=O)Cl
Title of publication	Spin-Carrying Benzoquinone Derivatives
Authors of publication	Shin'ichi Nakatsuji; Mitsunori Nobusawa; Hideto Suzuki; Hiroki Akutsu; Jun-ichi Yamada
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	9345 - 9350
a	6.245 ± 0.002 Å
b	18.983 ± 0.009 Å
c	15.263 ± 0.007 Å
α	90°
β	94.87 ± 0.03°
γ	90°
Cell volume	1802.8 ± 1.3 Å³
Cell temperature	296.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025101.html