Crystallography Open Database

Information card for entry 4031555

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Structure parameters

Formula	C16 H23 N O3
Calculated formula	C16 H23 N O3
SMILES	O[C@H]1[C@@H]2N(Cc3ccc(OC)cc3)[C@@H](C[C@@H]2O)CCC1.O[C@@H]1[C@H]2N(Cc3ccc(OC)cc3)[C@H](C[C@H]2O)CCC1
Title of publication	General Approach to Nitrogen-Bridged Bicyclic Frameworks by Rh-Catalyzed Formal Carbenoid Insertion into an Amide C-N Bond.
Authors of publication	Harada, Shingo; Kono, Masato; Nozaki, Tomoyuki; Menjo, Yasuhiro; Nemoto, Tetsuhiro; Hamada, Yasumasa
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	20
Pages of publication	10317 - 10333
a	7.012 ± 0.0002 Å
b	9.5343 ± 0.0003 Å
c	21.2709 ± 0.0008 Å
α	90°
β	93.439 ± 0.003°
γ	90°
Cell volume	1419.49 ± 0.08 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54187 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.	4031555.cif
170093	2015-11-06	cif/ Updating files of 4031554, 4031555, 4031556 Original log message: Adding full bibliography for 4031554--4031556.cif.	4031555.cif
160582	2015-10-07	cif/ Adding structures of 4031555 via cif-deposit CGI script.	4031555.cif