Crystallography Open Database

Information card for entry 1529250

Preview

Structure parameters

Formula	C16 H16 Cl N O2
Calculated formula	C16 H16 Cl N O2
SMILES	ClC1=C2C(=O)CCC(C2)CN(C1=O)Cc1ccccc1
Title of publication	Synthesis of Normorphans through an Efficient Intramolecular Carbamoylation of Ketones.
Authors of publication	Diaba, Faïza; Montiel, Juan A.; Serban, Georgeta; Bonjoch, Josep
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3860 - 3863
a	7.9657 ± 0.0002 Å
b	14.5166 ± 0.0003 Å
c	12.0126 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1389.08 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529250.cif
154771	2015-09-06	cif/ Updating files of 1529249, 1529250 Original log message: Adding full bibliography for 1529249--1529250.cif.	1529250.cif
152395	2015-07-22	cif/ Adding structures of 1529250 via cif-deposit CGI script.	1529250.cif