Crystallography Open Database

Information card for entry 4031955

4031954 << 4031955 >> 4031956

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Structure parameters

Formula	C21 H28 N2 O2
Calculated formula	C21 H28 N2 O2
SMILES	O=C(OC(C)(C)C)N1[C@H]2c3c4ccccc4[nH]c3C[C@H]([C@@H]2CC)CC1.O=C(OC(C)(C)C)N1[C@@H]2c3c4ccccc4[nH]c3C[C@@H]([C@H]2CC)CC1
Title of publication	Palladium-Catalyzed Ullmann Cross-Coupling/Tandem Reductive Cyclization Route to Key Members of the Uleine Alkaloid Family.
Authors of publication	Tang, Fei; Banwell, Martin G.; Willis, Anthony C.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	7
Pages of publication	2950 - 2957
a	10.1738 ± 0.0002 Å
b	10.6826 ± 0.0001 Å
c	17.3464 ± 0.0003 Å
α	90°
β	103.28 ± 0.0016°
γ	90°
Cell volume	1834.84 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0353
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for all reflections	0.075
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.9903
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4031955.cif
181358	2016-04-04	cif/ Adding structures of 4031955 via cif-deposit CGI script.	4031955.cif