Crystallography Open Database

Information card for entry 4029408

Preview

Coordinates	4029408.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C34.5 H37 N O1.5
Calculated formula	C34.5 H37 N O1.5
SMILES	CO.c1(ccc(cc1)C)[C@H]([C@H]1c2ccc(cc2[C@@H](c2ccc(cc2)C)[C@@H]1c1ccc(cc1)C)C)NC(=O)C.c1(ccc(cc1)C)[C@@H]([C@H]1c2ccc(cc2[C@@H](c2ccc(cc2)C)[C@@H]1c1ccc(cc1)C)C)NC(=O)C.CO.c1(ccc(cc1)C)[C@@H]([C@@H]1c2ccc(cc2[C@H](c2ccc(cc2)C)[C@H]1c1ccc(cc1)C)C)NC(=O)C.c1(ccc(cc1)C)[C@H]([C@@H]1c2ccc(cc2[C@H](c2ccc(cc2)C)[C@H]1c1ccc(cc1)C)C)NC(=O)C
Title of publication	Biomimetic oxidative dimerization of anodically generated stilbene radical cations: effect of aromatic substitution on product distribution and reaction pathways.
Authors of publication	Hong, Fong-Jiao; Low, Yun-Yee; Chong, Kam-Weng; Thomas, Noel F.; Kam, Toh-Seok
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	10
Pages of publication	4528 - 4543
a	10.9755 ± 0.0001 Å
b	11.2553 ± 0.0002 Å
c	22.7841 ± 0.0003 Å
α	90°
β	94.201 ± 0.001°
γ	90°
Cell volume	2807.02 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	0.764
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.	4029408.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.	4029408.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4029408.cif
115855	2014-06-05	cif/ Updating files of 4029384, 4029385, 4029386, 4029387, 4029388, 4029389, 4029390, 4029391, 4029392, 4029393, 4029394, 4029395, 4029396, 4029397, 4029398, 4029399, 4029400, 4029401, 4029402, 4029403, 4029404, 4029405, 4029406, 4029407, 4029408, 4029409, 4029410, 4029411, 4029412, 4029413, 4029414, 4029415, 4029416, 4029417 Original log message: Adding full bibliography for 4029384--4029417.cif.	4029408.cif
112385	2014-05-01	cif/ Adding structures of 4029408 via cif-deposit CGI script.	4029408.cif