Crystallography Open Database

Information card for entry 7240781

Preview

Coordinates	7240781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N3 O3
Calculated formula	C27 H23 N3 O3
SMILES	c1cccc(c1)CN1C(=O)[C@@]2(c3ccccc13)[C@@H](C[C@H](N1C(=O)C=CN21)O)c1ccccc1.c1cccc(c1)CN1C(=O)[C@]2(c3ccccc13)[C@H](C[C@@H](N1C(=O)C=CN21)O)c1ccccc1
Title of publication	1,3-Dipolar cycloaddition of isatin N,N′-cyclic azomethine imines with α,β-unsaturated aldehydes catalyzed by DBU in water
Authors of publication	Wang, Zhan-Yong; Yang, Ting; Chen, Rongxiang; Ma, Xueji; Liu, Huan; Wang, Kai-Kai
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	41
Pages of publication	24288 - 24292
a	10.61 ± 0.0012 Å
b	9.0183 ± 0.001 Å
c	23.47 ± 0.003 Å
α	90°
β	98.891 ± 0.002°
γ	90°
Cell volume	2218.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1209
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
257996 (current)	2020-10-06	cif/ Updating files of 7240781, 7240782 Original log message: Adding full bibliography for 7240781--7240782.cif.	7240781.cif
253471	2020-06-26	cif/ Adding structures of 7240781, 7240782 via cif-deposit CGI script.	7240781.cif