Crystallography Open Database

Information card for entry 7226271

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Structure parameters

Formula	C22 H23 N3 O4
Calculated formula	C22 H23 N3 O4
SMILES	[C@@H]1([C@H](c2ccccc2)[C@@]2([C@](C)(CC1)O)C(=O)N(c1ccccc1)N=C2C)N(=O)=O
Title of publication	Organocatalytic one-pot asymmetric synthesis of functionalized spiropyrazolones via a Michael-aldol sequential reaction
Authors of publication	Amireddy, Mamatha; Chen, Kwunmin
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	81
Pages of publication	77474
a	8.2009 ± 0.0003 Å
b	11.6802 ± 0.0004 Å
c	21.3811 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2048.06 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1164
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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.	7226271.cif
185860	2016-08-17	cif/ Adding structures of 7226271 via cif-deposit CGI script.	7226271.cif