Crystallography Open Database

Information card for entry 4032001

4032000 << 4032001 >> 4032002

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Structure parameters

Formula	C29 H26 N2 O9
Calculated formula	C29 H26 N2 O9
SMILES	O([C@]12N[C@@]2([C@H](c2ccc(N(=O)=O)cc2)C2=C(O1)C(=O)c1c(C2=O)cccc1)C(=O)OCC)C(=O)C1CCCCC1.O([C@@]12N[C@]2([C@@H](c2ccc(N(=O)=O)cc2)C2=C(O1)C(=O)c1c(C2=O)cccc1)C(=O)OCC)C(=O)C1CCCCC1
Title of publication	Diastereoselective Synthesis of Structurally and Stereochemically Diversified 2-Oxa-7-azabicyclo[4.1.0]hept-3-enyl Carboxylates and Their Potential Application toward the Synthesis of Functionalized Pyranooxazolone and Pyrrole Derivatives through Skeletal Transformations.
Authors of publication	Mukherjee, Prasun; Das, Asish R.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5513 - 5524
a	12.2536 ± 0.0007 Å
b	11.1077 ± 0.0006 Å
c	19.8629 ± 0.0012 Å
α	90°
β	96.9 ± 0.002°
γ	90°
Cell volume	2683.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0888
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.2192
Goodness-of-fit parameter for all reflections included in the refinement	0.838
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.	4032001.cif
184153	2016-07-04	cif/ Adding structures of 4032001 via cif-deposit CGI script.	4032001.cif