Crystallography Open Database

Information card for entry 8000305

Preview

Coordinates	8000305.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Crambine
Formula	C202 H315 N55 O64 S6
Calculated formula	C202 H315 N55 O64 S6
SMILES	S1SC[C@@H]2NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]4N(C(=O)[C@@H](NC(=O)CNC(=O)[C@H]5N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]6N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])[C@H](O)C)[C@H](O)C)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]7N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)CCC7)C)[C@H](O)C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)[O-])C1)CCC6)CO)[C@@H](C)CC)C(C)C)C)CCC[NH+]=C(N)N)CO)CC(=O)N)Cc1ccccc1)CC(=O)N)C(C)C)CSSC3)CCC[NH+]=C(N)N)CC(C)C)CCC5)[C@H](O)C)CCC4)CCC(=O)[O-])C)CC(C)C)C)[C@H](O)C)Cc1ccc(O)cc1)[C@H](O)C
Title of publication	Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Authors of publication	Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6973 - 6982
a	40.824 Å
b	18.498 Å
c	22.371 Å
α	90°
β	90.47°
γ	90°
Cell volume	16893.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0703
Weighted residual factors for all reflections	0.0833
Weighted residual factors for significantly intense reflections	0.0833
Goodness-of-fit parameter for all reflections	2.21
Goodness-of-fit parameter for significantly intense reflections	2.21
Diffraction radiation wavelength	0.54 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
220569 (current)	2019-10-31	cif/ Adding structures of 8000305, 8000306, 8000307, 8000308 via cif-deposit CGI script.	8000305.cif