Crystallography Open Database

Information card for entry 7120397

7120396 << 7120397 >> 7120398

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Structure parameters

Formula	C88 H52 N6 O12
Calculated formula	C88 H52 N6 O12
SMILES	C12c3cc4ccc3C3c5c1cc(cc5)N1C(=O)Oc5c(cc(cc5)c5cc6c(OC(=O)N(c7cc8C9c%10cc(ccc%10C(c8cc7)c7c9cc(cc7)N7C(=O)Oc8c(cc(c9cc%10c(OC(=O)N(c%11cc2c3cc%11)C%10)cc9)cc8)C7)N2C(=O)Oc3c(cc(c7cc8c(OC(=O)N4C8)cc7)cc3)C2)C6)cc5)C1
Title of publication	Transforming a chemically labile [2+3] imine cage into a robust carbamate cage
Authors of publication	Mastalerz, Michael; Hu, Xin-Yue; Zhang, Wen-Shan; Schröder, Rasmus R.; Wacker, Irene; Rominger, Frank -
Journal of publication	Chem. Commun.
Year of publication	2017
a	18.7671 ± 0.0003 Å
b	19.4091 ± 0.0004 Å
c	27.757 ± 0.0006 Å
α	76.07 ± 0.002°
β	87.338 ± 0.002°
γ	84.03 ± 0.002°
Cell volume	9757.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0882
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.19
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120397.cif
198559	2017-07-08	cif/ Adding structures of 7120396, 7120397 via cif-deposit CGI script.	7120397.cif