Table 3. Agreement factors and RMSD for all the structures analyzed.

Polymorph	T, K	Experiment a	CCDC code/dep. number	N b	R p, %	R wp, %	R exp, %	χ 2	RMSD, Å c
Coumarin I	90	Ref. 9	COUMAR11	n.r.	2.43	2.43	n.r.	n.r.	0.123
	295	Ref. 10	COUMAR12	n.r.	3.62	3.62	n.r.	n.r.	0.173
Coumarin II	298	ESRF	1542946	130	6.97	9.67	6.49	2.22	0.198
Coumarin III	90	ESRF	1542947	849	9.82	12.79	9.44	1.83	0.234
	298	GADDS	1542948	49	4.74	6.49	2.87	5.11	0.264
Coumarin IV	90	ESRF	1542949	1013	10.41	12.63	9.09	1.93	0.198
	298	ESRF	1542950	1008	13.35	15.68	7.64	4.22	0.244
Coumarin V	298	GADDS	1542951	79	8.09	10.82	6.07	3.18	0.295

^aESRF – high-resolution PXRD data obtained at the synchrotron; GADDS – low-resolution PXRD data collected with a laboratory diffractometer.

^b N – number of reflections.

^cRMSD – root mean-squared deviation of CSP structure and the structure refined on experimental data. n.r. – not reported.