Crystallography Open Database

Information card for entry 1554377

Preview

Coordinates	1554377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 N O6
Calculated formula	C36 H34 N O6
SMILES	O=C1N(c2c([C@]31[C@H](C(=O)c1ccccc1)CC(=C1c4c([C@@H]([C@@H]31)/C=C/C(=O)OCC)cccc4)C)cc(OC)cc2)COC
Title of publication	Asymmetric Diels–Alder cycloadditions of benzofulvene-based 2,4-dienals via trienamine activation
Authors of publication	Yue, Jing-Fei; Ran, Guang-Yao; Yang, Xing-Xing; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	18
Pages of publication	2676
a	11.0672 ± 0.0002 Å
b	24.0508 ± 0.0005 Å
c	11.3892 ± 0.0002 Å
α	90°
β	91.3083 ± 0.0019°
γ	90°
Cell volume	3030.73 ± 0.1 Å³
Cell temperature	296.31 ± 0.1 K
Ambient diffraction temperature	296.31 ± 0.1 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	0.0565
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1554377.cif
237173	2019-11-24	cif/ Adding structures of 1554377 via cif-deposit CGI script.	1554377.cif