Crystallography Open Database

Information card for entry 4028532

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Structure parameters

Formula	C16 H19 Cl2 N2 O3 P
Calculated formula	C16 H19 Cl2 N2 O3 P
SMILES	C1([C@@]([C@H](CN=1)CCl)(P(=O)(OCC)OCC)Cl)c1ccc(cc1)C#N.C1([C@]([C@@H](CN=1)CCl)(P(=O)(OCC)OCC)Cl)c1ccc(cc1)C#N
Title of publication	Synthetic Entry into 1-Phosphono-3-azabicyclo[3.1.0]hexanes
Authors of publication	Wouter Debrouwer; Thomas S. A. Heugebaert; Kristof Van Hecke; Christian V. Stevens
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8232 - 8241
a	9.6158 ± 0.0004 Å
b	11.3767 ± 0.0005 Å
c	17.5776 ± 0.0007 Å
α	90°
β	98.092 ± 0.004°
γ	90°
Cell volume	1903.77 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4028532.cif
178464	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 4/02/85.	4028532.cif
94730	2014-01-27	cif/ Adding structures of 4028532 via cif-deposit CGI script.	4028532.cif