Crystallography Open Database

Information card for entry 1544948

Preview

Coordinates	1544948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N
Calculated formula	C28 H29 N
SMILES	n1c(cc2c(c1C)C1(C(=C2c2ccc(cc2)C)CCCC1)c1ccc(cc1)C)C
Title of publication	Formation of Cyclopenta[c]pyridine Derivatives from 2,5-Disubstituted Pyrroles and 1,4-Dibromo-1,3-butadienes via Pyrrole-Ring One-Carbon Expansion.
Authors of publication	Yin, Jianhao; Ye, Qingyu; Hao, Wei; Du, Shuaijing; Gu, Yucheng; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	138 - 141
a	15.7589 ± 0.0012 Å
b	10.4662 ± 0.0008 Å
c	26.8462 ± 0.0016 Å
α	90°
β	102.139 ± 0.007°
γ	90°
Cell volume	4328.9 ± 0.5 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1495
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.1967
Weighted residual factors for all reflections included in the refinement	0.2336
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
191405 (current)	2017-02-04	cif/ Updating files of 1544948 Original log message: Adding full bibliography for 1544948.cif.	1544948.cif
189703	2017-01-01	cif/ Adding structures of 1544948 via cif-deposit CGI script.	1544948.cif