Crystallography Open Database

Information card for entry 1502919

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Structure parameters

Formula	C19 H23 N O4
Calculated formula	C19 H23 N O4
SMILES	N(=O)(=O)c1ccc(/C=C/[C@@H]2OC([C@H]3C[C@@H]2[C@@H](C(=O)C3)C)(C)C)cc1.N(=O)(=O)c1ccc(/C=C/[C@H]2OC([C@@H]3C[C@H]2[C@H](C(=O)C3)C)(C)C)cc1
Title of publication	A novel synthesis of oxabicyclo[3.3.1]nonanone via (3,5)-oxonium-ene reaction.
Authors of publication	Saha, Pipas; Reddy, U. C.; Bondalapati, S.; Saikia, Anil K.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	1824 - 1826
a	18.189 ± 0.0004 Å
b	10.0277 ± 0.0002 Å
c	9.4674 ± 0.0002 Å
α	90°
β	93.858 ± 0.002°
γ	90°
Cell volume	1722.88 ± 0.06 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	0.088
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.166
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502919.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502919.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502919.cif
36870	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502919 via cif-deposit CGI script.	1502919.cif