Crystallography Open Database

Information card for entry 1505819

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Structure parameters

Formula	C25 H32 N2 O7 S
Calculated formula	C25 H32 N2 O7 S
SMILES	S(=O)(=O)(N1CC[C@H]2[C@@]3(C1)[C@H](N(CC3)C(=O)OC(C)(C)C)[C@]1(OC(=O)CC1)C(=O)C2)c1ccccc1.S(=O)(=O)(N1CC[C@@H]2[C@]3(C1)[C@@H](N(CC3)C(=O)OC(C)(C)C)[C@@]1(OC(=O)CC1)C(=O)C2)c1ccccc1
Title of publication	Stereoselective furan-iminium cation cyclization in the construction of the core structure of manzamine A.
Authors of publication	Tokumaru, Kazuyuki; Arai, Shigeru; Nishida, Atsushi
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	27 - 30
a	11.972 ± 0.002 Å
b	12.187 ± 0.003 Å
c	17.556 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2561.5 ± 0.9 Å³
Cell temperature	298.2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.377
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
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.	1505819.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.	1505819.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505819.cif
47765	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505819 via cif-deposit CGI script.	1505819.cif