Crystallography Open Database

Information card for entry 4037660

Preview

Coordinates	4037660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N2 O7
Calculated formula	C27 H22 N2 O7
SMILES	c12ccccc1[C@H]1[C@@]3(C(=O)O[C@H]([C@@H]3[C@H](c3ccc(cc3)N(=O)=O)N2O1)c1ccccc1)C(=O)OCC.c12ccccc1[C@@H]1[C@]3(C(=O)O[C@@H]([C@H]3[C@@H](c3ccc(cc3)N(=O)=O)N2O1)c1ccccc1)C(=O)OCC
Title of publication	Sc(OTf)3-Catalyzed Chemodivergent Annulations of γ-Butyrolactone Fused Cyclopropanes with Anthranils.
Authors of publication	Zhang, Xingyu; Feng, Manli; Yang, Gaosheng; Chai, Zhuo
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	11.4226 ± 0.0011 Å
b	10.6852 ± 0.0011 Å
c	20.1313 ± 0.0018 Å
α	90°
β	104.995 ± 0.005°
γ	90°
Cell volume	2373.4 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1548
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.202
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245170 (current)	2019-12-14	cif/ Adding structures of 4037660 via cif-deposit CGI script.	4037660.cif