Crystallography Open Database

Information card for entry 4513335

Preview

Coordinates	4513335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N9 O7
Calculated formula	C21 H23 N9 O7
SMILES	c1(c(cc(cc1)N)O)C(=O)O.CN1C(=O)N(C)c2c(C1=O)[nH]cn2.CN1C(=O)N(C)c2c(C1=O)[nH]cn2
Title of publication	X-ray and NMR Crystallography Studies of Novel Theophylline Cocrystals Prepared by Liquid Assisted Grinding
Authors of publication	Fernandes, José A.; Sardo, Mariana; Mafra, Luís; Choquesillo-Lazarte, Duane; Masciocchi, Norberto
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	3674
a	10.4505 ± 0.0005 Å
b	12.4248 ± 0.0005 Å
c	17.995 ± 0.0008 Å
α	90°
β	99.758 ± 0.003°
γ	90°
Cell volume	2302.76 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0625
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154554 (current)	2015-09-05	cif/ Updating files of 4513334, 4513335 Original log message: Adding full bibliography for 4513334--4513335.cif.	4513335.cif
139759	2015-06-30	cif/ Adding structures of 4513335 via cif-deposit CGI script.	4513335.cif