Crystallography Open Database

Information card for entry 7224627

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Structure parameters

Formula	C22 H20 N2 O2
Calculated formula	C22 H20 N2 O2
SMILES	O=C(N(c1c(N(C(=O)c2ccccc2)C)cccc1)C)c1ccccc1
Title of publication	Homochiral crystal generation via sequential dehydration and Viedma ripening
Authors of publication	Sivakumar, Reajean; Askari, Mohammad S.; Woo, Simon; Madwar, Carolin; Ottenwaelder, Xavier; Bohle, D. Scott; Cuccia, Louis A.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	23
Pages of publication	4277
a	8.2411 ± 0.0001 Å
b	14.0973 ± 0.0002 Å
c	16.1938 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1881.35 ± 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	0.03
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0718
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
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.	7224627.cif
185280	2016-08-07	cif/ Updating files of 7224626, 7224627, 7224628 Original log message: Adding full bibliography for 7224626--7224628.cif.	7224627.cif
178291	2016-03-18	cif/ Adding structures of 7224626, 7224627, 7224628 via cif-deposit CGI script.	7224627.cif