Crystallography Open Database

Information card for entry 7122171

Preview

Coordinates	7122171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N3
Calculated formula	C12 H15 N3
Title of publication	Relay tricyclic Pd(ii)/Ag(i) catalysis: design of a four-component reaction driven by nitrene-transfer on isocyanide yields inhibitors of EGFR.
Authors of publication	Sawant, Devesh M.; Sharma, Shivani; Pathare, Ramdas S.; Joshi, Gaurav; Kalra, Sourav; Sukanya, Sukanya; Maurya, Antim K.; Metre, Ramesh K.; Agnihotri, Vijai K.; Khan, Shahnawaz; Kumar, Raj; Pardasani, R. T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	82
Pages of publication	11530 - 11533
a	8.3134 ± 0.0008 Å
b	12.5189 ± 0.0013 Å
c	11.0332 ± 0.0012 Å
α	90°
β	107.377 ± 0.003°
γ	90°
Cell volume	1095.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0705
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
228615 (current)	2019-11-17	cif/ Updating files of 7122171, 7122172, 7122173, 7122174 Original log message: Adding full bibliography for 7122171--7122174.cif.	7122171.cif
209654	2018-08-14	cif/ Adding structures of 7122171, 7122172, 7122173, 7122174 via cif-deposit CGI script.	7122171.cif