Crystallography Open Database

Information card for entry 4100333

Preview

Coordinates	4100333.cif

Structure parameters

Formula	C28 H29 N O4 S
Calculated formula	C28 H29 N O4 S
SMILES	s1c(/C=C(\CC(N=C(c2ccccc2)c2ccccc2)C(=O)OC(C)(C)C)C(=O)OC)ccc1
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	9.0609 ± 0.0016 Å
b	10.806 ± 0.002 Å
c	13.188 ± 0.004 Å
α	99.668 ± 0.01°
β	97.413 ± 0.013°
γ	97.84 ± 0.009°
Cell volume	1245.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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