Crystallography Open Database

Information card for entry 4032606

Preview

Coordinates	4032606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 N O6
Calculated formula	C33 H25 N O6
SMILES	O1c2ccc3ccccc3c2c2c(n3c(c2c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc2cc3)C1=O
Title of publication	Construction of Pentacyclic Lamellarin Skeleton via Grob Reaction: Application to Total Synthesis of Lamellarins H and D
Authors of publication	B. Manjappa, Kiran; Lin, Jhih-Min; Yang, Ding-Yah
Journal of publication	The Journal of Organic Chemistry
Year of publication	2017
a	9.7304 ± 0.0004 Å
b	23.2942 ± 0.0009 Å
c	11.4896 ± 0.0004 Å
α	90°
β	105.681 ± 0.0017°
γ	90°
Cell volume	2507.32 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0681
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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