Crystallography Open Database

Information card for entry 7116043

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Structure parameters

Formula	C30 H46 N4 O6
Calculated formula	C30 H46 N4 O6
SMILES	c1c(/C=C(CON2C(C)(C)CCCC2(C)C)/N(=O)=O)ccc(c1)/C=C(\CON1C(CCCC1(C)C)(C)C)N(=O)=O
Title of publication	Highly regio- and stereoselective nitro-oxoamination of mono-substituted allenes
Authors of publication	Can Xue; Chunling Fu; Shengming Ma
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15333
a	9.4439 ± 0.0004 Å
b	11.2685 ± 0.0004 Å
c	28.3698 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3019.1 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116043.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116043.cif
128838	2014-12-19	cif/ Adding structures of 7116043, 7116044 via cif-deposit CGI script.	7116043.cif