Crystallography Open Database

Information card for entry 4033592

Preview

Coordinates	4033592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 N O5
Calculated formula	C23 H27 N O5
SMILES	O=C(CC(Nc1ccccc1)(C(=O)OC(C)C)C(=O)OC(C)C)c1ccccc1
Title of publication	Synthesis of Structurally Diverse 3-, 4-, 5-, and 6-Membered Heterocycles from Diisopropyl Iminomalonates and Soft C-Nucleophiles.
Authors of publication	Kattamuri, Padmanabha V.; Bhakta, Urmibhusan; Siriwongsup, Surached; Kwon, Doo-Hyun; Alemany, Lawrence B.; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7066 - 7099
a	11.035 ± 0.003 Å
b	12.177 ± 0.003 Å
c	17.248 ± 0.004 Å
α	90.577 ± 0.004°
β	98.878 ± 0.004°
γ	99.787 ± 0.005°
Cell volume	2255 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2125
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.205
Weighted residual factors for all reflections included in the refinement	0.2837
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
223233 (current)	2019-11-04	cif/ Updating files of 4033592 Original log message: Adding full bibliography for 4033592.cif.	4033592.cif
215146	2019-05-15	cif/ Adding structures of 4033592 via cif-deposit CGI script.	4033592.cif