Crystallography Open Database

Information card for entry 1513427

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Structure parameters

Formula	C20 H23 N O
Calculated formula	C20 H23 N O
SMILES	O1C[C@@H]2C[C@@H](N([C@@H]2c2c1cccc2)CC)c1ccc(cc1)C
Title of publication	Chiral phosphorus-based 1,3-dipoles: a modular approach to enantioselective 1,3-dipolar cycloaddition and polycyclic 2-pyrroline synthesis.
Authors of publication	Morin, Marie S. T.; Arndtsen, Bruce A.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	1056 - 1059
a	15.7825 ± 0.0002 Å
b	5.8322 ± 0.0001 Å
c	18.8095 ± 0.0002 Å
α	90°
β	113.102 ± 0.001°
γ	90°
Cell volume	1592.51 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0281
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
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.	1513427.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.	1513427.cif
104546	2014-03-11	cif/ Adding structures of 1513427 via cif-deposit CGI script.	1513427.cif