Crystallography Open Database

Information card for entry 4026712

Preview

Structure parameters

Formula	C37 H35 N O4
Calculated formula	C37 H35 N O4
SMILES	O(C(=O)C1=C(C(N(C1(C(=O)OCC)Cc1ccccc1)C)=C(c1ccccc1)c1ccccc1)c1ccccc1)CC
Title of publication	Lewis Acid-Promoted Three-Component Reactions of Propargylic Alcohols with 2-Butynedioates and Secondary Amines
Authors of publication	Guangwei Yin; Yuanxun Zhu; Ping Lu; Yanguang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8922 - 8929
a	10.3722 ± 0.0006 Å
b	10.5695 ± 0.0005 Å
c	14.3839 ± 0.0009 Å
α	98.241 ± 0.004°
β	99.394 ± 0.005°
γ	92.118 ± 0.004°
Cell volume	1536.74 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4026712.cif
178446	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 4/02/67.	4026712.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026712.cif
40787	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026712 via cif-deposit CGI script.	4026712.cif