Crystallography Open Database

Information card for entry 4031920

4031919 << 4031920 >> 4031921

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Structure parameters

Formula	C14 H17 Cl N2 O4
Calculated formula	C14 H17 Cl N2 O4
SMILES	[C@H]1(CCN(CC(=O)OC)[C@H](C1)c1ccc(cc1)N(=O)=O)Cl.[C@@H]1(CCN(CC(=O)OC)[C@@H](C1)c1ccc(cc1)N(=O)=O)Cl
Title of publication	Synergistic Effect of the TiCl4/p-TsOH Promoter System on the Aza-Prins Cyclization.
Authors of publication	Durel, Vianney; Lalli, Claudia; Roisnel, Thierry; Weghe, Pierre van de
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	849 - 859
a	7.6988 ± 0.0004 Å
b	10.1399 ± 0.0006 Å
c	10.4688 ± 0.0005 Å
α	98.485 ± 0.003°
β	110.24 ± 0.002°
γ	103.21 ± 0.003°
Cell volume	723.16 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0412
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
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.	4031920.cif
177257	2016-03-04	cif/ Adding structures of 4031920 via cif-deposit CGI script.	4031920.cif