Crystallography Open Database

Information card for entry 1560138

Preview

Coordinates	1560138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N2 O4
Calculated formula	C16 H14 N2 O4
SMILES	c1(c2c(OCOC)cccc2O)[nH]c2c(cccc2C=O)n1
Title of publication	Biomimetic hydrogen-bonding cascade for chemical activation: telling a nucleophile from a base.
Authors of publication	Park, Hyunchang; Lee, Dongwhan
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	2
Pages of publication	590 - 598
a	17.4514 ± 0.0004 Å
b	4.6477 ± 0.0001 Å
c	35.608 ± 0.0008 Å
α	90°
β	102.334 ± 0.002°
γ	90°
Cell volume	2821.46 ± 0.11 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0922
Residual factor for significantly intense reflections	0.083
Weighted residual factors for significantly intense reflections	0.2263
Weighted residual factors for all reflections included in the refinement	0.2396
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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