Crystallography Open Database

Information card for entry 7112143

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Structure parameters

Formula	C23 H21 N O2
Calculated formula	C23 H21 N O2
SMILES	O=C1N(C(=O)[C@H]2[C@H]3[C@@H]4C(c5ccccc5)[C@@H]4[C@H](C3)[C@@H]12)c1ccc(cc1)C
Title of publication	Palladium(0)-catalyzed cyclopropanation of benzyl bromides via C(sp3)-H bond activation
Authors of publication	Jiangang Mao; Shuo-Qing Zhang; Bing-Feng Shi; Weiliang Bao
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3692
a	13.6924 ± 0.0011 Å
b	6.1056 ± 0.0004 Å
c	22.1509 ± 0.0018 Å
α	90°
β	107.958 ± 0.009°
γ	90°
Cell volume	1761.6 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112143.cif
180235	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112143.cif
107445	2014-03-19	cif/ Adding structures of 7112143 via cif-deposit CGI script.	7112143.cif