Crystallography Open Database

Information card for entry 7229597

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Coordinates	7229597.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(2bpxg.4THP)n]
Formula	C52 H60 N22 O10
Calculated formula	C52 H60 N22 O10
SMILES	CN1C(=O)N(c2c([nH]cn2)C1=O)C.c1cc(ccc1CN(CC(=O)N)Cc1ncccc1)CN(CC(=O)N)Cc1ncccc1.n1c2N(C)C(=O)N(C)C(=O)c2[nH]c1.CN1C(=O)N(C)c2c(C1=O)[nH]cn2.n1c2N(C)C(=O)N(C)C(=O)c2[nH]c1
Title of publication	An exploration into the amide‒pseudo amide hydrogen bonding synthon between a new coformer with two primary amide groups and theophylline
Authors of publication	Markad, Datta; Mandal, Sanjay K.
Journal of publication	CrystEngComm
Year of publication	2017
a	9.536 ± 0.016 Å
b	11.74 ± 0.02 Å
c	12.81 ± 0.02 Å
α	96.84 ± 0.02°
β	93.49 ± 0.02°
γ	94.57 ± 0.02°
Cell volume	1416 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0941
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
203315 (current)	2017-11-18	cif/ Adding structures of 7229596, 7229597 via cif-deposit CGI script.	7229597.cif