Crystallography Open Database

Information card for entry 1505283

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Structure parameters

Formula	C22 H26 N2 O7
Calculated formula	C22 H26 N2 O7
SMILES	O=C1CC[C@@]2(CC[C@]3([C@@H](OC(=O)c4cc(N(=O)=O)cc(N(=O)=O)c4)CCC[C@@H]3[C@H]12)C)C
Title of publication	Enantioselective total synthesis of (-)-erinacine B.
Authors of publication	Watanabe, Hideaki; Takano, Masashi; Umino, Akinori; Ito, Toshiya; Ishikawa, Hiroyuki; Nakada, Masahisa
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	2
Pages of publication	359 - 362
a	23.8 ± 0.01 Å
b	6.428 ± 0.003 Å
c	15.69 ± 0.008 Å
α	90°
β	121.35 ± 0.02°
γ	90°
Cell volume	2049.9 ± 1.7 Å³
Cell temperature	93.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for significantly intense reflections	0.032
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.7107 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.	1505283.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505283.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505283.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505283.cif
45487	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505283 via cif-deposit CGI script.	1505283.cif