Crystallography Open Database

Information card for entry 4037498

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Structure parameters

Formula	C16 H18 Br N3 O4
Calculated formula	C16 H18 Br N3 O4
SMILES	[Br-].O(c1c(OC)cc([C@H]2Nc3[n+](cccc3)C[C@@H]2N(=O)=O)cc1)C.[Br-].O(c1c(OC)cc([C@@H]2Nc3[n+](cccc3)C[C@H]2N(=O)=O)cc1)C
Title of publication	Regio- and Diastereoselective Synthesis of Dihydropyridopyrimidines via Cascade Reactions of 2-Aminopyridines with Morita-Baylis-Hillman Bromides of Nitroalkenes.
Authors of publication	Satham, Lakshminarayana; Namboothiri, Irishi N. N.
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	12
Pages of publication	6482 - 6488
a	10.7705 ± 0.0007 Å
b	10.1713 ± 0.0006 Å
c	15.4078 ± 0.0009 Å
α	90°
β	97.569 ± 0.006°
γ	90°
Cell volume	1673.22 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0606
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1412
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	4037498.cif
236253	2019-11-24	cif/ Adding structures of 4037498 via cif-deposit CGI script.	4037498.cif