Crystallography Open Database

Information card for entry 1552989

Preview

Coordinates	1552989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O4
Calculated formula	C27 H27 N O4
SMILES	O=C1N(c2ccccc2[C@@]21[C@@H](C(=O)c1ccccc1)CC(=C[C@@H]2CC(=O)CC)C)C(=O)C
Title of publication	Trienamine catalysis with linear deconjugated 3,5-dienones
Authors of publication	Chen, Peng-Qiao; Xiao, You-Cai; Yue, Cai-Zhen; Chen, Ying-Chun
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	5
Pages of publication	490
a	10.3015 ± 0.0001 Å
b	11.2459 ± 0.0001 Å
c	19.9126 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2306.87 ± 0.04 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0906
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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