Crystallography Open Database

Information card for entry 1558476

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Structure parameters

Formula	C17 H14 N2 O3
Calculated formula	C17 H14 N2 O3
SMILES	O=C1N(C(=O)[C@@H]2[C@H]1[C@H]1C[C@@H]2C=C1)c1c(OC)ccc(c1)C#N
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	25.6129 ± 0.0011 Å
b	7.265 ± 0.0003 Å
c	7.5367 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1402.41 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1558476.cif
253683	2020-07-03	cif/ Adding structures of 1558475, 1558476, 1558477, 1558478, 1558479, 1558480 via cif-deposit CGI script.	1558476.cif