Crystallography Open Database

Information card for entry 1558480

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Structure parameters

Formula	C16 H14 Cl N O3
Calculated formula	C16 H14 Cl N O3
SMILES	Clc1cc(OC)c(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)C=C4)cc1
Title of publication	Large Transition State Stabilization from a Weak Hydrogen Bond
Authors of publication	Vik, Erik C.; Li, Ping; Maier, Josef M.; Madukwe, Daniel O.; Rassolov, Vitaly A.; Pellechia, Perry J.; Masson, Eric; Shimizu, Ken D.
Journal of publication	Chemical Science
Year of publication	2020
a	9.8726 ± 0.0005 Å
b	10.9075 ± 0.0005 Å
c	12.7229 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1370.07 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0272
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0655
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558480.cif
253683	2020-07-03	cif/ Adding structures of 1558475, 1558476, 1558477, 1558478, 1558479, 1558480 via cif-deposit CGI script.	1558480.cif