Crystallography Open Database

Information card for entry 7055686

Preview

Structure parameters

Formula	C36 H38 N2 O2
Calculated formula	C36 H38 N2 O2
SMILES	O(C(=O)C1=C(C[C@H](c2ccc(cc2)C)N([C@H]1c1ccc(cc1)C)c1ccccc1)Nc1ccccc1)C(C)(C)C.O(C(=O)C1=C(C[C@@H](c2ccc(cc2)C)N([C@@H]1c1ccc(cc1)C)c1ccccc1)Nc1ccccc1)C(C)(C)C
Title of publication	Synthesis of functionalized dihydro-2-oxypyrroles and tetrahydropyridines using 2,6-pyridinedicarboxylic acid as an efficient and mild organocatalyst
Authors of publication	Khan, Md. Musawwer; Khan, Sarfaraz; Iqbal, Safia; Saigal, Saigal; Yousuf, Raveed
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	9
Pages of publication	7504
a	10.6089 ± 0.0008 Å
b	11.667 ± 0.0008 Å
c	13.3789 ± 0.001 Å
α	77.684 ± 0.005°
β	78.335 ± 0.005°
γ	76.227 ± 0.005°
Cell volume	1551.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1108
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7055686.cif
186462	2016-09-10	cif/ Updating files of 7055686 Original log message: Adding full bibliography for 7055686.cif.	7055686.cif
184337	2016-07-09	cif/ Adding structures of 7055686 via cif-deposit CGI script.	7055686.cif