Crystallography Open Database

Information card for entry 1555157

Preview

Coordinates	1555157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 N2 O6
Calculated formula	C31 H38 N2 O6
SMILES	O=C(OC)C[C@H]1c2ccccc2[C@H](C21C(=O)N(C(=O)N(C2=O)C)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.O=C(OC)C[C@@H]1c2ccccc2[C@@H](C21C(=O)N(C(=O)N(C2=O)C)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Title of publication	A [4 + 1] annulation of ortho-electrophile-substituted para-quinone methides for the synthesis of indanes and isoindolines
Authors of publication	Feng, Ziwen; Yuan, Zhenbo; Zhao, Xiaobin; Huang, Yue; Yao, Hequan
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	20
Pages of publication	3535
a	11.2677 ± 0.0001 Å
b	10.9396 ± 0.0001 Å
c	24.121 ± 0.0003 Å
α	90°
β	93.117 ± 0.001°
γ	90°
Cell volume	2968.86 ± 0.05 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238354 (current)	2019-11-24	cif/ Adding structures of 1555156, 1555157 via cif-deposit CGI script.	1555157.cif