Crystallography Open Database

Information card for entry 1514393

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Structure parameters

Formula	C16 H20 Cl N O
Calculated formula	C16 H20 Cl N O
SMILES	Cl[C@@H]1C(=O)N([C@@H]1C1CCCCC1)Cc1ccccc1
Title of publication	Multifaceted interception of 2-chloro-2-oxoacetic anhydrides: a catalytic asymmetric synthesis of β-lactams
Authors of publication	Huang, Li; Zhao, Wenjun; Staples, Richard J.; Wulff, William D.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	2
Pages of publication	622
a	5.1885 ± 0.001 Å
b	14.53 ± 0.003 Å
c	19.501 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1470.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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

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.	1514393.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514393.cif
110116	2014-04-18	cif/ Adding structures of 1514392, 1514393, 1514394 via cif-deposit CGI script.	1514393.cif