Crystallography Open Database

Information card for entry 7224718

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Structure parameters

Formula	C16 H16 N2 O2
Calculated formula	C16 H16 N2 O2
SMILES	O(C)c1ccc2c(N3C(=O)CCC3c3c2n(C)cc3)c1
Title of publication	A Unified Approach to Pyrrole-Embedded Aza-Heterocyclic Scaffolds Based on RCM/Isomerization/Cyclization Cascade Catalyzed by Ru/B-H Binary Catalyst System
Authors of publication	Patil, Nitin T.; Inamdar, Suleman M.; Chakrabarty, Indradweep
Journal of publication	RSC Adv.
Year of publication	2016
a	7.8517 ± 0.001 Å
b	14.459 ± 0.002 Å
c	11.5168 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1307.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224718.cif
179726	2016-03-25	cif/ Adding structures of 7224718, 7224719 via cif-deposit CGI script.	7224718.cif