Crystallography Open Database

Information card for entry 7109398

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Structure parameters

Formula	C27 H22 N4 O5
Calculated formula	C27 H22 N4 O5
SMILES	O[C@]12[C@@H]3[C@@H](CC=C(c4ccccc4)[C@@H]3CC2=NNc2c(N(=O)=O)cc(N(=O)=O)cc2)c2c1cccc2
Title of publication	Amine-N-heterocyclic carbene cascade catalysis for the asymmetric synthesis of fused indane derivatives with multiple chiral centres
Authors of publication	Zhi-Jun Ji; Kun Jiang; Qing-Qing Zhou; Lin Dong; Ying-Chun Chen
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	5892
a	6.0887 ± 0.0001 Å
b	18.7001 ± 0.0001 Å
c	19.5479 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2225.71 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7109398.cif
180197	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/93.	7109398.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7109398.cif
86309	2013-06-05	cif/ Adding structures of 7109398 via cif-deposit CGI script.	7109398.cif