Crystallography Open Database

Information card for entry 4028652

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Structure parameters

Formula	C14 H14 I N O5
Calculated formula	C14 H14 I N O5
SMILES	Ic1cccc2c1NC(=O)[C@@]2(O)[C@@H]1OC(OCC1=O)(C)C.Ic1cccc2c1NC(=O)[C@]2(O)[C@H]1OC(OCC1=O)(C)C
Title of publication	Synthesis of a Potential Intermediate for TMC-95A via an Organocatalyzed Aldol Reaction
Authors of publication	Anthony J. Pearson; Santanu Panda; Scott D. Bunge
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9921 - 9928
a	14.026 ± 0.003 Å
b	13.368 ± 0.003 Å
c	8.2002 ± 0.0016 Å
α	90°
β	103.569 ± 0.003°
γ	90°
Cell volume	1494.6 ± 0.5 Å³
Cell temperature	185 ± 2 K
Ambient diffraction temperature	185 ± 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	0.0628
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.2111
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	1.873
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028652.cif
178465	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028652.cif
94851	2014-01-28	cif/ Adding structures of 4028652 via cif-deposit CGI script.	4028652.cif