Crystallography Open Database

Information card for entry 1546708

Preview

Coordinates	1546708.cif
Structure factors	1546708.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione
Formula	C23 H26 N4 O7
Calculated formula	C23 H26 N4 O7
SMILES	O=C1c2c(N(C1=O)Cc1nnn(c1)C[C@H]1O[C@@H]3OC(O[C@@H]3[C@H]3OC(O[C@@H]13)(C)C)(C)C)cccc2
Title of publication	1-[(1-{[(1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-yl]methyl}-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1<i>H</i>-indole-2,3-dione
Authors of publication	Qachchachi, Fatima-Zahrae; Mague, Joel T.; Kandri Rodi, Youssef; Haoudi, Amal; Ben-Tama, Abdeslem; Essassi, El Mokhtar
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	5
Pages of publication	x170670
a	25.6622 ± 0.0008 Å
b	8.7731 ± 0.0003 Å
c	10.3928 ± 0.0003 Å
α	90°
β	101.847 ± 0.001°
γ	90°
Cell volume	2289.96 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0257
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199304 (current)	2017-07-25	cif/ hkl/ Adding structures of 1546708 via cif-deposit CGI script.	1546708.cif 1546708.hkl