Crystallography Open Database

Information card for entry 4104658

Preview

Coordinates	4104658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H35 N O4
Calculated formula	C35 H35 N O4
SMILES	O(C)c1cc([C@@]23C=C4c5c(C6=CC[C@@H](CCN([C@H]3Cc3c2c(OC)ccc3)C4)CC6=O)ccc(OC)c5)ccc1
Title of publication	Scalable Total Synthesis and Biological Evaluation of Haouamine A and Its Atropisomer
Authors of publication	Noah Z. Burns; Irina N. Krylova; Rami N. Hannoush; Phil S. Baran
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9172 - 9173
a	7.682 ± 0.0002 Å
b	16.375 ± 0.0005 Å
c	10.8454 ± 0.0003 Å
α	90°
β	93.972 ± 0.002°
γ	90°
Cell volume	1361 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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