Crystallography Open Database

Information card for entry 4027110

Preview

Coordinates	4027110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O6
Calculated formula	C22 H23 N O6
SMILES	O1[C@@]23[C@@](OC(=O)c4ccc(N(=O)=O)cc4)([C@H]4C[C@@H](C1=O)[C@@]2(C4)[C@@H](CCC=C3)C)C.O1[C@]23[C@](OC(=O)c4ccc(N(=O)=O)cc4)([C@@H]4C[C@H](C1=O)[C@]2(C4)[C@H](CCC=C3)C)C
Title of publication	Synthesizing the Tetracyclic Core of Nanolobatolide
Authors of publication	Le Chang; Hao Jiang; Junkai Fu; Bin Liu; Chuang-chuang Li; Zhen Yang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3609 - 3614
a	6.503 ± 0.0013 Å
b	12.1809 ± 0.0011 Å
c	13.9183 ± 0.0019 Å
α	66.72 ± 0.03°
β	82.58 ± 0.04°
γ	76.52 ± 0.04°
Cell volume	984 ± 0.4 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.3585
Goodness-of-fit parameter for all reflections included in the refinement	1.418
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (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 4/02/71.	4027110.cif
81178	2013-04-14	cif/ Adding structures of 4027110 via cif-deposit CGI script.	4027110.cif