Crystallography Open Database

Information card for entry 7112831

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Structure parameters

Formula	C21 H25 N O2
Calculated formula	C21 H25 N O2
SMILES	c1ccc(cc1)C(=O)C(=O)N(C(C)C)c1ccccc1C(C)(C)C
Title of publication	Photochemical type II reaction of atropchiral benzoylformamides to point chiral oxazolidin-4-ones. Axial chiral memory leading to enantiomeric resolution of photoproducts.
Authors of publication	Jesuraj, Josepha L.; Sivaguru, J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4791 - 4793
a	8.698 ± 0.004 Å
b	16.685 ± 0.008 Å
c	13.029 ± 0.006 Å
α	90°
β	99.478 ± 0.009°
γ	90°
Cell volume	1865 ± 1.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112831.cif
180242	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112831.cif
112114	2014-04-29	cif/ Adding structures of 7112831, 7112832, 7112833, 7112834, 7112835 via cif-deposit CGI script.	7112831.cif