Crystallography Open Database

Information card for entry 4028538

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Structure parameters

Formula	C24 H30 Cl N3 O5
Calculated formula	C24 H30 Cl N3 O5
SMILES	c1(ccc2c(c1)c1c([C@@]3(C)[C@@H](C[C@H](C(=O)N3CC1)CC(=O)O)C(=O)N1CCCCC1)[nH]2)Cl.O.c1(ccc2c(c1)c1c([C@]3(C)[C@H](C[C@@H](C(=O)N3CC1)CC(=O)O)C(=O)N1CCCCC1)[nH]2)Cl.O
Title of publication	Emulating the Logic of Monoterpenoid Alkaloid Biogenesis to Access a Skeletally Diverse Chemical Library
Authors of publication	Song Liu; John S. Scotti; Sergey A. Kozmin
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8645 - 8654
a	16.677 ± 0.003 Å
b	9.9746 ± 0.0015 Å
c	15.086 ± 0.002 Å
α	90°
β	113.85 ± 0.003°
γ	90°
Cell volume	2295.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0563
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028538.cif
178464	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85.	4028538.cif
94736	2014-01-27	cif/ Adding structures of 4028538 via cif-deposit CGI script.	4028538.cif