Crystallography Open Database

Information card for entry 1513946

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Structure parameters

Formula	C18 H17 Cl N4 O4
Calculated formula	C18 H17 Cl N4 O4
SMILES	ClC[C@@]1(CCC/C1=N\Nc1c(N(=O)=O)cc(N(=O)=O)cc1)c1ccccc1
Title of publication	Asymmetric Chlorination/Ring Expansion for the Synthesis of α-Quaternary Cycloalkanones.
Authors of publication	Yin, Qin; You, Shu-Li
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1810 - 1813
a	8.2102 ± 0.001 Å
b	7.2353 ± 0.0009 Å
c	29.835 ± 0.004 Å
α	90°
β	90.168 ± 0.002°
γ	90°
Cell volume	1772.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513946.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513946.cif
107908	2014-03-23	cif/ Adding structures of 1513946 via cif-deposit CGI script.	1513946.cif