Crystallography Open Database

Information card for entry 4029428

Preview

Structure parameters

Formula	C25 H25 Br N4 O4
Calculated formula	C25 H25 Br N4 O4
SMILES	Brc1ccc2N(C(=O)[C@](NC(=O)OC(C)(C)C)(c2c1)[C@@H](C(=O)n1nccc1)c1ccccc1)C
Title of publication	Organocatalyzed enantioselective mannich reaction of pyrazoleamides with isatin-derived ketimines.
Authors of publication	Li, Tian-Ze; Wang, Xi-Bo; Sha, Feng; Wu, Xin-Yan
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	10
Pages of publication	4332 - 4339
a	41.527 ± 0.006 Å
b	11.0922 ± 0.0017 Å
c	26.113 ± 0.004 Å
α	90°
β	123.323 ± 0.003°
γ	90°
Cell volume	10051 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1365
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1387
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	4029428.cif
178473	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 4/02/94.	4029428.cif
115858	2014-06-05	cif/ Updating files of 4029428 Original log message: Adding full bibliography for 4029428.cif.	4029428.cif
112887	2014-05-06	cif/ Adding structures of 4029428 via cif-deposit CGI script.	4029428.cif