Crystallography Open Database

Information card for entry 4026616

Preview

Coordinates	4026616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 N O7
Calculated formula	C20 H23 N O7
SMILES	O=C1C(=CC(=O)c2c(O)cc(cc12)CC1(OCCO1)C)NC(=O)OC(C)(C)C
Title of publication	Synthesis of Amino-1,4-benzoquinones and Their Use in Diels-Alder Approaches to the Aminonaphthoquinone Antibiotics
Authors of publication	Christopher C. Nawrat; William Lewis; Christopher J. Moody
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7872 - 7881
a	6.7216 ± 0.0003 Å
b	12.7333 ± 0.0006 Å
c	22.619 ± 0.0009 Å
α	96.252 ± 0.004°
β	95.176 ± 0.003°
γ	98.664 ± 0.004°
Cell volume	1891.21 ± 0.15 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178445 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66.	4026616.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026616.cif
39733	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026616 via cif-deposit CGI script.	4026616.cif