Crystallography Open Database

Information card for entry 1558691

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Structure parameters

Formula	C30 H38 N2 O4 S2
Calculated formula	C30 H38 N2 O4 S2
SMILES	S(=O)(=O)(n1c2c(c3c1CC[C@@](C=C)(CC)[C@@H]3N(S(=O)C(C)(C)C)CC=C)ccc(OC)c2)c1ccccc1
Title of publication	Synthesis of (−)-Melodinine K: A Case Study of Efficiency in Natural Product Synthesis
Authors of publication	Walia, Manish; Teijaro, Christiana N.; Gardner, Alex; Tran, Thi; Kang, Jinfeng; Zhao, Senzhi; O’Connor, Sarah E.; Courdavault, Vincent; Andrade, Rodrigo B.
Journal of publication	Journal of Natural Products
Year of publication	2020
a	9.5202 ± 0.0018 Å
b	14.868 ± 0.003 Å
c	10.981 ± 0.002 Å
α	90°
β	113.499 ± 0.004°
γ	90°
Cell volume	1425.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558691.cif
254658	2020-07-30	cif/ Adding structures of 1558691 via cif-deposit CGI script.	1558691.cif