Crystallography Open Database

Information card for entry 1554753

Preview

Coordinates	1554753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 Cl N O4
Calculated formula	C31 H26 Cl N O4
SMILES	c1(ccc(cc1)[C@@H]1[C@@H]2C[C@H]([C@H](C(=O)OC)N1C(=O)c1ccccc1)C(=CC=C2)C(=O)c1ccccc1)Cl
Title of publication	Exoselective 1,3-dipolar [3 + 6] cycloaddition of azomethine ylides with 2-acylcycloheptatrienes: stereoselectivity and mechanistic insight.
Authors of publication	He, Zhao-Lin; Sheong, Fu Kit; Li, Qing-Hua; Lin, Zhenyang; Wang, Chun-Jiang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1365 - 1368
a	7.9152 ± 0.0009 Å
b	11.4088 ± 0.0014 Å
c	28.388 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2563.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0692
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238101 (current)	2019-11-24	cif/ Adding structures of 1554753 via cif-deposit CGI script.	1554753.cif