Crystallography Open Database

Information card for entry 7112038

7112037 << 7112038 >> 7112039

Preview

Coordinates	7112038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Br N2 O7
Calculated formula	C30 H27 Br N2 O7
SMILES	Brc1c([C@@H]2[C@]3(NC(=O)c4ccccc4)[C@H](NC2(C(=O)OCC)C(=O)OCC)c2ccccc2OC3=O)cccc1
Title of publication	An efficient strategy for the synthesis of polysubstituted chromeno[4,3-b]pyrrolidine derivatives
Authors of publication	Li Tian; Guo-Qiang Xu; Yun-Han Li; Yong-Min Liang; Peng-Fei Xu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2428
a	9.3949 ± 0.0003 Å
b	15.4269 ± 0.0005 Å
c	19.7387 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2860.81 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.1184
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.0293
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112038.cif
180234	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 7/11/20.	7112038.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112038.cif
103358	2014-03-03	cif/ Adding structures of 7112038 via cif-deposit CGI script.	7112038.cif