Crystallography Open Database

Information card for entry 7240444

Preview

Coordinates	7240444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 N O5
Calculated formula	C11 H11 N O5
SMILES	O=Cc1c(NC(=O)COCC(=O)O)cccc1
Title of publication	Sustainability by design: automated nanoscale 2,3,4-trisubstituted quinazoline diversity
Authors of publication	Hadian, Mojgan; Shaabani, Shabnam; Patil, Pravin; Shishkina, Svitlana V.; Böltz, Harry; Dömling, Alexander
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	8
Pages of publication	2459 - 2467
a	20.486 ± 0.002 Å
b	3.9298 ± 0.0004 Å
c	13.6374 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1097.89 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
257582 (current)	2020-10-06	cif/ Updating files of 7240443, 7240444, 7240445, 7240446 Original log message: Adding full bibliography for 7240443--7240446.cif.	7240444.cif
251497	2020-05-04	cif/ Adding structures of 7240443, 7240444, 7240445, 7240446 via cif-deposit CGI script.	7240444.cif