Crystallography Open Database

Information card for entry 8107422

Preview

Coordinates	8107422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 I N O3
Calculated formula	C17 H12 I N O3
SMILES	c1c(c2ccc(cc2n1C(=O)c1c(cccc1)I)OC)C=O
Title of publication	Crystal structure of 1-(2-iodobenzoyl)-6-methoxy-1H-indole-3-carbaldehyde, C17H12INO3
Authors of publication	Sun, Yi-Fan; Tang, Qian-Qian; Zhang, Yue; Yang, Fan; Liu, Yong-Jun; Cong, Wei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	299 - 301
a	7.5319 ± 0.0005 Å
b	7.9745 ± 0.0005 Å
c	25.1313 ± 0.0017 Å
α	90°
β	98.459 ± 0.007°
γ	90°
Cell volume	1493.04 ± 0.17 Å³
Cell temperature	199.98 ± 0.1 K
Ambient diffraction temperature	199.98 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
284532 (current)	2023-06-26	cif/ Adding structures of 8107422 via cif-deposit CGI script.	8107422.cif