Crystallography Open Database

Information card for entry 4038064

Preview

Coordinates	4038064.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Br N5
Calculated formula	C22 H22 Br N5
Title of publication	Oxone-DMSO Triggered Methylene Insertion and C(sp<sup>2</sup>)-C(sp<sup>3</sup>)-H-C(sp<sup>2</sup>) Bond Formation to Access Functional Bis-Heterocycles.
Authors of publication	Kour, Jaspreet; Venkateswarlu, Vunnam; Verma, Praveen K.; Hussain, Yaseen; Dubey, Gurudutt; Bharatam, Prasad V.; Sahoo, Subash C.; Sawant, Sanghapal D.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	7
Pages of publication	4951 - 4962
a	5.7052 ± 0.0002 Å
b	48.2715 ± 0.0012 Å
c	7.5578 ± 0.0002 Å
α	90°
β	106.145 ± 0.003°
γ	90°
Cell volume	1999.32 ± 0.11 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250115 (current)	2020-04-04	cif/ Updating files of 4038064 Original log message: Adding full bibliography for 4038064.cif.	4038064.cif
249377	2020-03-14	cif/ Adding structures of 4038064 via cif-deposit CGI script.	4038064.cif