Crystallography Open Database

Information card for entry 1506150

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Structure parameters

Formula	C20 H28 N2 O7
Calculated formula	C20 H28 N2 O7
SMILES	CC(C)(C)OC(=O)N1CC[C@]2([C@@H]1O)[C@H](c1ccoc1)[C@@H](C(=O)OC)C(=O)N(C2)C.CC(C)(C)OC(=O)N1CC[C@@]2([C@H]1O)[C@@H](c1ccoc1)[C@H](C(=O)OC)C(=O)N(C2)C
Title of publication	Generation of N-acyliminium ions via intramolecular conjugate addition reactions: a strategy for the total synthesis of nakadomarin A.
Authors of publication	Nilson, Mark G.; Funk, Raymond L.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	17
Pages of publication	3833 - 3836
a	9.323 ± 0.004 Å
b	9.372 ± 0.004 Å
c	23.298 ± 0.009 Å
α	90°
β	92.139 ± 0.007°
γ	90°
Cell volume	2034.2 ± 1.5 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0952
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506150.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506150.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506150.cif
48038	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506150 via cif-deposit CGI script.	1506150.cif