Crystallography Open Database

Information card for entry 4027853

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Structure parameters

Formula	C36 H27 N3 O4
Calculated formula	C36 H27 N3 O4
SMILES	O=C(N(c1ccccc1)C)[C@H]1C(=O)N2[C@H](N3[C@@H]1c1ccccc1Oc1ccccc31)c1ccccc1Oc1ccccc21.O=C(N(c1ccccc1)C)[C@@H]1C(=O)N2[C@@H](N3[C@H]1c1ccccc1Oc1ccccc31)c1ccccc1Oc1ccccc21
Title of publication	Annuloselectivity in Cycloadditions of Ketenes with Imines: A DFT Study
Authors of publication	Xinyao Li; Jiaxi Xu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	347 - 355
a	9.9283 ± 0.0006 Å
b	17.019 ± 0.002 Å
c	16.7464 ± 0.001 Å
α	90°
β	96.924 ± 0.005°
γ	90°
Cell volume	2809 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0894
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027853.cif
178457	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027853.cif
93894	2014-01-20	cif/ Adding structures of 4027853 via cif-deposit CGI script.	4027853.cif