Crystallography Open Database

Information card for entry 4508157

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Structure parameters

Formula	C31 H23 F2 N5 O3
Calculated formula	C31 H23 F2 N5 O3
SMILES	Fc1ccc(cc1)n1n(c(c(c1=O)C(=O)Nc1cc(c(cc1)Oc1ccnc2c1c(c[nH]2)c1ccccc1)F)C)C
Title of publication	Multicomponent System of NPS-1034, an Orally Administered Lung Cancer Drug Candidate, with Sulfonic Acids and Solid State Characterization
Authors of publication	Lee, Jangmi; Park, Suzie; Yoon, Seon-Joo; Jung, Yong Woo; Byun, Youngjoo; Yuk, Soon Hong; Jeon, Min Keyong; Kang, Sung Kwon; Lee, Eun Hee
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	3958
a	11.0376 ± 0.0003 Å
b	20.3212 ± 0.0004 Å
c	11.8282 ± 0.0003 Å
α	90°
β	103.939 ± 0.002°
γ	90°
Cell volume	2574.91 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.1288
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	0.829
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4508157.cif
179617	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81.	4508157.cif
88858	2013-10-09	cif/ Adding structures of 4508157 via cif-deposit CGI script.	4508157.cif