Crystallography Open Database

Information card for entry 1547099

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Structure parameters

Common name	PD-VII-249
Formula	C21 H21 N O
Calculated formula	C21 H21 N O
SMILES	O[C@@H]([C@H]([C@H](N)c1ccccc1)c1ccccc1)c1ccccc1.O[C@H]([C@@H]([C@@H](N)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Umpolung Synthesis of 1,3-Amino Alcohols: Stereoselective Addition of 2-Azaallyl Anions to Epoxides.
Authors of publication	Daniel, Paige E.; Weber, Alexandria E.; Malcolmson, Steven J.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3490 - 3493
a	11.6546 ± 0.0013 Å
b	6.183 ± 0.0005 Å
c	23.033 ± 0.003 Å
α	90°
β	100.63 ± 0.006°
γ	90°
Cell volume	1631.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0719
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547099.cif
200617	2017-09-12	cif/ Adding structures of 1547099 via cif-deposit CGI script.	1547099.cif