Crystallography Open Database

Information card for entry 1550962

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Structure parameters

Chemical name	(<i>R</i>,<i>R</i>/<i>S</i>,<i>S</i>)-9-Benzyl-3-methyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
Formula	C19 H18 N2 O4
Calculated formula	C19 H18 N2 O4
SMILES	O1[C@@]2(O[C@H](C(=O)N2Cc2ccccc2)c2ccccc2)CN(C1=O)C.O1[C@]2(O[C@@H](C(=O)N2Cc2ccccc2)c2ccccc2)CN(C1=O)C
Title of publication	(<i>R</i>,<i>R</i>/<i>S</i>,<i>S</i>)-9-Benzyl-3-methyl-7-phenyl-1,6-dioxa-3,9-diazaspiro[4.4]nonane-2,8-dione
Authors of publication	Forsyth, Craig M.; Nazarian, Zohreh
Journal of publication	IUCrData
Year of publication	2019
Journal volume	4
Journal issue	4
Pages of publication	x190520
a	11.0914 ± 0.0004 Å
b	13.6412 ± 0.0004 Å
c	11.9739 ± 0.0004 Å
α	90°
β	113.863 ± 0.004°
γ	90°
Cell volume	1656.78 ± 0.11 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550962.cif 1550962.hkl
214882	2019-05-01	cif/ hkl/ Adding structures of 1550962 via cif-deposit CGI script.	1550962.cif 1550962.hkl