Crystallography Open Database

Information card for entry 4027334

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Structure parameters

Formula	C12 H13 N O4
Calculated formula	C12 H13 N O4
SMILES	O1[C@H]([C@@H](c2c1cc(cc2)C)CN(=O)=O)C(=O)C
Title of publication	Enantioselective Synthesis of trans-Dihydrobenzofurans via Primary Amine-Thiourea Organocatalyzed Intramolecular Michael Addition
Authors of publication	Aidang Lu; Keling Hu; Youming Wang; Haibin Song; Zhenghong Zhou; Jianxin Fang; Chuchi Tang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6208 - 6214
a	6.34 ± 0.001 Å
b	8.649 ± 0.0012 Å
c	21.069 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1155.3 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4027334.cif
178452	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 4/02/73.	4027334.cif
81412	2013-04-15	cif/ Adding structures of 4027334 via cif-deposit CGI script.	4027334.cif