Crystallography Open Database

Information card for entry 7239299

Preview

Coordinates	7239299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O2
Calculated formula	C16 H19 N O2
SMILES	n1(cc(cc1c1ccccc1)C(=O)OC)C(C)(C)C
Title of publication	Copper-catalyzed synthesis of 1,2,4-trisubstituted pyrroles via cascade reactions of aryloxy-enynes with amines
Authors of publication	Li, Ende; Cheng, Xingcan; Wang, Chengyu; Sun, Xia; Li, Yanzhong
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	45
Pages of publication	22872
a	8.4087 ± 0.0009 Å
b	17.6504 ± 0.0018 Å
c	19.4816 ± 0.0019 Å
α	90°
β	96.184 ± 0.002°
γ	90°
Cell volume	2874.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7239299.cif
244641	2019-11-28	cif/ Adding structures of 7239299 via cif-deposit CGI script.	7239299.cif