Crystallography Open Database

Information card for entry 8105449

Preview

Coordinates	8105449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N O5
Calculated formula	C24 H17 N O5
SMILES	O=C1c2ccccc2C(=O)c2c1c(n1c2CCC1)C(=O)c1ccccc1C(=O)OC
Title of publication	Crystal structure of methyl 2-(6,11-dioxo-2,3,6,11-tetrahydro-1H-benzo[f]pyrrolo[2,1-a]isoindole-5-carbonyl)benzoate, C24H17NO5
Authors of publication	Fang, Bo; Meng, Jiang Ping; Luo, Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1297 - 1299
a	8.5858 ± 0.0002 Å
b	9.2397 ± 0.0004 Å
c	13.7831 ± 0.0008 Å
α	97.11 ± 0.03°
β	103.23 ± 0.03°
γ	113.33 ± 0.03°
Cell volume	948.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
276148 (current)	2022-06-22	cif/ Adding structures of 8105449 via cif-deposit CGI script.	8105449.cif