Crystallography Open Database

Information card for entry 2204671

2204670 << 2204671 >> 2204672

Preview

Structure parameters

Chemical name	Morpholinoethyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)- 4-methylhex-4-enoate
Formula	C23 H31 N O7
Calculated formula	C23 H31 N O7
SMILES	C(\C=C(C)\CCC(=O)OCCN1CCOCC1)c1c(OC)c(C)c2c(c1O)C(=O)OC2
Title of publication	Mycophenolate mofetil
Authors of publication	Yathirajan, Hemmige S.; Nagaraj, Basavegowda; Gaonkar, Santhosh L.; Narasegowda, Rajenahally S.; Nagaraja, Padmarajaiah; Bolte, Michael
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	12
Pages of publication	o2223 - o2224
a	20.784 ± 0.002 Å
b	9.321 ± 0.0006 Å
c	11.9373 ± 0.0011 Å
α	90°
β	106.719 ± 0.007°
γ	90°
Cell volume	2214.8 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0576
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.