Crystallography Open Database

Information card for entry 4038034

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Structure parameters

Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	O=C1N2c3c(O[C@H]([C@@H]2CC1)c1ccccc1)cccc3.O=C1N2c3c(O[C@@H]([C@H]2CC1)c1ccccc1)cccc3
Title of publication	Synthesis of anti Tricyclic Morpholine Derivatives through Iodine(III)-Mediated Intramolecular Umpolung Cycloaddition of Olefins.
Authors of publication	Feng, Yangyang; Yang, Chenglin; Deng, Qingfu; Xiong, Ruimei; Zhang, Xiaohui; Xiong, Yan
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	5.712 ± 0.0012 Å
b	11.113 ± 0.002 Å
c	11.571 ± 0.002 Å
α	104.605 ± 0.003°
β	100.4 ± 0.003°
γ	103.087 ± 0.003°
Cell volume	669.9 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038034.cif
249091	2020-03-06	cif/ Adding structures of 4038034 via cif-deposit CGI script.	4038034.cif