Crystallography Open Database

Information card for entry 4514387

Preview

Coordinates	4514387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Br N O
Calculated formula	C26 H24 Br N O
SMILES	Brc1cc(/C=C/[C@H]2[C@H]([C@@H](C(=O)N(c3ccccc3)c3ccccc3)C)C2)ccc1
Title of publication	Pd-Catalyzed Asymmetric Cyclopropanation Reaction of Acyclic Amides with Allyl and Polyenyl Carbonates. Experimental and Computational Studies for the Origin of Cyclopropane Formation
Authors of publication	Huang, Jian-Qiang; Liu, Wei; Zheng, Bao-Hui; Liu, Xiu Yan; Yang, Zhen; Ding, Chang-Hua; Li, Hao; Peng, Qian; Hou, Xue-Long
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	3
Pages of publication	1964
a	11.693 ± 0.004 Å
b	6.314 ± 0.002 Å
c	15.57 ± 0.005 Å
α	90°
β	103.875 ± 0.006°
γ	90°
Cell volume	1116 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
227502 (current)	2019-11-12	cif/ Updating files of 4514387, 4514388 Original log message: Adding full bibliography for 4514387--4514388.cif.	4514387.cif
206111	2018-02-04	cif/ Adding structures of 4514387 via cif-deposit CGI script.	4514387.cif