Crystallography Open Database

Information card for entry 1515545

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Structure parameters

Formula	C41 H42 N2 O4
Calculated formula	C41 H42 N2 O4
SMILES	N1=C(OC[C@H]1c1ccccc1)c1cc(cc2C(CC3(Oc12)Oc1c(C(C3)(C)C)cc(cc1C1=N[C@@H](CO1)c1ccccc1)C)(C)C)C
Title of publication	Spiro-2,2′-bichroman-based bisoxazoline (SPANbox) ligands for ZnII-catalyzed enantioselective hydroxylation of β-keto esters and 1,3-diester
Authors of publication	Li, Jie; Chen, Gang; Wang, Zheng; Zhang, Ruzhou; Zhang, Xumu; Ding, Kuiling
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	6
Pages of publication	1141
a	11.0978 ± 0.0011 Å
b	10.0421 ± 0.001 Å
c	15.8898 ± 0.0016 Å
α	90°
β	99.529 ± 0.002°
γ	90°
Cell volume	1746.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515545.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515545.cif
111856	2014-04-28	cif/ Adding structures of 1515545 via cif-deposit CGI script.	1515545.cif