Crystallography Open Database

Information card for entry 4027693

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Structure parameters

Formula	C16 H29 B Cl2 F4 N2 O2
Calculated formula	C16 H29 B Cl2 F4 N2 O2
SMILES	C1CCCCN1C(=O)[C@@H]1C[C@@H]2CCC[C@@H]([C@@H]2[NH+]1C)O.C(Cl)Cl.[B](F)(F)(F)[F-].C1CCCCN1C(=O)[C@H]1C[C@H]2CCC[C@H]([C@H]2[NH+]1C)O.C(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	Synthesis of cis-Octahydroindoles via Intramolecular 1,3-Dipolar Cycloaddition of 2-Acyl-5-aminooxazolium Salts
Authors of publication	Corey H. Basch; Jameson A. Brinck; Joaquin E. Ramos; Stephen A. Habay; Glenn P.A. Yap
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10416 - 10421
a	8.654 ± 0.002 Å
b	9.693 ± 0.002 Å
c	12.619 ± 0.003 Å
α	78.489 ± 0.004°
β	87.071 ± 0.004°
γ	82.042 ± 0.004°
Cell volume	1026.9 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1339
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2153
Weighted residual factors for all reflections included in the refinement	0.2521
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027693.cif
178455	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027693.cif
81779	2013-04-17	cif/ Adding structures of 4027693 via cif-deposit CGI script.	4027693.cif