Crystallography Open Database

Information card for entry 7218819

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Structure parameters

Formula	C23 H23 N O2
Calculated formula	C23 H23 N O2
SMILES	C12=C(CC(CC1=O)(C)C)N[C@@]1(C[C@H]2c2c(cccc2)O1)c1ccccc1.C12=C(CC(CC1=O)(C)C)N[C@]1(C[C@@H]2c2c(cccc2)O1)c1ccccc1
Title of publication	Catalyst-free one-pot domino reactions for selective synthesis of functionalized 2,8-oxazabicyclo[3.3.1]nonanes and 5H-indeno[1,2-b]pyridin-5-ones
Authors of publication	Rao, Yin; Liu, Meilin; Wu, Lu; Yin, Guo-Dong
Journal of publication	RSC Adv.
Year of publication	2014
a	33.52 ± 0.005 Å
b	7.2362 ± 0.001 Å
c	15.699 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3807.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218819.cif
180519	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88.	7218819.cif
127557	2014-11-20	cif/ Adding structures of 7218819 via cif-deposit CGI script.	7218819.cif