Crystallography Open Database

Information card for entry 1506113

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Structure parameters

Formula	C19 H25 N O3
Calculated formula	C19 H25 N O3
SMILES	O(C(=O)N1c2c(cc(c3c2[C@@H](C[C@@H]3C)C)C=O)CC1)C(C)(C)C.O(C(=O)N1c2c(cc(c3c2[C@H](C[C@H]3C)C)C=O)CC1)C(C)(C)C
Title of publication	Total syntheses of (+/-)-cis-trikentrin A and (+/-)-cis-trikentrin B via electrocyclic ring closures of 2,3-divinylpyrrolines.
Authors of publication	Huntley, Raymond J.; Funk, Raymond L.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3403 - 3406
a	9.881 ± 0.003 Å
b	8.283 ± 0.003 Å
c	20.714 ± 0.007 Å
α	90°
β	97.71 ± 0.006°
γ	90°
Cell volume	1680 ± 1 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1506113.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.	1506113.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506113.cif
48004	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506113 via cif-deposit CGI script.	1506113.cif