Crystallography Open Database

Information card for entry 1531034

Preview

Coordinates	1531034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 N2 O5
Calculated formula	C23 H22 N2 O5
SMILES	O=C1N(c2c(C31Cc1c(N(C=C3C(=O)OC)C(=O)OCC)cccc1)cccc2)C
Title of publication	[4 + 3] Cycloadditions with Bromo-Substituted Morita-Baylis-Hillman Adducts of Isatins and N-(ortho-Chloromethyl)aryl Amides.
Authors of publication	Zhan, Gu; Shi, Ming-Lin; He, Qing; Du, Wei; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4750 - 4753
a	10.82123 ± 0.00016 Å
b	22.8438 ± 0.0003 Å
c	8.59627 ± 0.00014 Å
α	90°
β	108.437 ± 0.0016°
γ	90°
Cell volume	2015.91 ± 0.05 Å³
Cell temperature	290.23 ± 0.1 K
Ambient diffraction temperature	290.23 ± 0.1 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	0.0445
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
160565 (current)	2015-10-06	cif/ Updating files of 1531034 Original log message: Adding full bibliography for 1531034.cif.	1531034.cif
156292	2015-09-13	cif/ Adding structures of 1531034 via cif-deposit CGI script.	1531034.cif