Crystallography Open Database

Information card for entry 7060400

Preview

Coordinates	7060400.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 F N3 O3
Calculated formula	C38 H30 F N3 O3
SMILES	c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)F)[C@H](C(=O)c1ccc(cc1)OC)C(Cc1ccccc1)=NN2c1ccccc1.c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)F)[C@@H](C(=O)c1ccc(cc1)OC)C(Cc1ccccc1)=NN2c1ccccc1
Title of publication	Molecular diversity of TEMPO-mediated cycloaddition of ketohydrazones and 3-phenacylideneoxindoles
Authors of publication	Ye, Rong; Sun, Jing; Han, Ying; Yan, Chao-Guo
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	11
Pages of publication	5075 - 5080
a	10.6264 ± 0.0009 Å
b	14.8156 ± 0.0015 Å
c	19.576 ± 0.0019 Å
α	90°
β	99.66 ± 0.003°
γ	90°
Cell volume	3038.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1664
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1457
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
263810 (current)	2021-04-05	cif/ Updating files of 7060394, 7060395, 7060396, 7060397, 7060398, 7060399, 7060400, 7060401, 7060402, 7060403, 7060404 Original log message: Adding full bibliography for 7060394--7060404.cif.	7060400.cif
261950	2021-02-14	cif/ Adding structures of 7060394, 7060395, 7060396, 7060397, 7060398, 7060399, 7060400, 7060401, 7060402, 7060403, 7060404 via cif-deposit CGI script.	7060400.cif