Crystallography Open Database

Information card for entry 7120453

7120452 << 7120453 >> 7120454

Preview

Coordinates	7120453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O5
Calculated formula	C20 H19 N O5
SMILES	O1N2[C@@H](c3ccccc3)CC([C@H]1c1ccccc21)(C(=O)OC)C(=O)OC.O1N2[C@H](c3ccccc3)CC([C@@H]1c1ccccc21)(C(=O)OC)C(=O)OC
Title of publication	Lewis acid catalyzed diastereoselective [3+4]-annulation of donor‒acceptor cyclopropanes with anthranils: synthesis of tetrahydro-1-benzazepine derivatives
Authors of publication	Wang, Zhe-Hao; Zhang, Huan-Huan; Wang, Dao-Ming; Xu, Peng-Fei; Luo, Yong-Chun
Journal of publication	Chem. Commun.
Year of publication	2017
a	16.8611 ± 0.0008 Å
b	7.7647 ± 0.0003 Å
c	27.0984 ± 0.0013 Å
α	90°
β	98.764 ± 0.005°
γ	90°
Cell volume	3506.3 ± 0.3 Å³
Cell temperature	293.23 ± 0.1 K
Ambient diffraction temperature	293.23 ± 0.1 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1391
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation probe	x-ray
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
198733 (current)	2017-07-15	cif/ Adding structures of 7120452, 7120453, 7120454 via cif-deposit CGI script.	7120453.cif