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. 2014 May 28;70(Pt 4):309–316. doi: 10.1107/S2053273314010626

Table 1. Crystal data of N-acetyl-L-4-hydroxyproline monohydrate from invariom refinements.

GoF = goodness of fit; GoFW = goodness of fit (weighted).

Crystal data                
Chemical formula C7H10NOInline graphicH2O
Formula weight 191.18
Cell setting, space group Orthorhombic, Inline graphic
Temperature (K) 9 30 50 75 100 150 200 250
a (Å) 9.854 (3) 9.853 (4) 9.866 (7) 9.884 (6) 9.9026 (2) 9.9408 (2) 9.9748 (2) 10.0123 (2)
b (Å) 9.249 (3) 9.251 (5) 9.250 (7) 9.253 (6) 9.2485 (2) 9.2479 (2) 9.2492 (2) 9.2556 (2)
c (Å) 10.144 (2) 10.145 (2) 10.149 (6) 10.155 (3) 10.1662 (2) 10.1875 (2) 10.2103 (2) 10.2441 (2)
V (Å3) 924.5 (4) 924.7 (7) 926.2 (11) 928.7 (9) 931.06 (3) 936.55 (3) 941.99 (3) 949.32 (3)
Z, F(000) 4, 408
D x (Mg m−3) 1.374 1.373 1.371 1.367 1.364 1.356 1.348 1.338
Radiation type Synchrotron Synchrotron Synchrotron Synchrotron Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 0.070 0.061 0.061 0.061 0.116 0.116 0.115 0.114
Crystal form, colour Rectangular, colourless Rectangular, colourless
Crystal size (mm) 0.34 × 0.28× 0.28 0.54 × 0.27 × 0.14
                 
Data collection                
Diffractometer Huber Type 512 Oxford Diffraction Xcalibur S
Data-collection method ϕ scans ω and ϕ scans
Absorption correction None Analytical
Inline graphic, Inline graphic n/a n/a n/a n/a 0.959/0.986 0.954/0.987 0.960/0.989 0.956/0.989
No. of measured reflections 45747 25178 44258 45127 39746 30837 30309 17876
No. of independent reflections 8304 7775 7803 7809 10866 7826 7829 4420
No. of observed reflections 7885 7262 7372 7255 7744 5673 4860 3245
Criterion for observed reflections Inline graphic
R int (%) 0.040 0.038 0.055 0.051 0.037 0.039 0.039 0.020
Inline graphic (°), Inline graphic 31.90, 1.022 31.88, 1.000 31.90, 1.000 31.87, 1.000 53.28, 1.132 53.32, 1.000 53.31, 1.069 36.25, 0.833
                 
Invariom refinement                
Refinement on Inline graphic
Inline graphic Inline graphic 0.026 0.028 0.026 0.028 0.031 0.029 0.029 0.025
No. of reflections 7885 7262 7372 7255 7744 5673 4860 3245
No. of parameters 131              
H-atom treatment Invarioms: calculated H position, bond-length elongated, Inline graphic refined; HAR: all parameters adjusted
Weighting scheme                
1/Inline graphic + [] (P = Inline graphic + Inline graphic) [0.06Inline graphic+ 0.04P] [0.04Inline graphic+ 0.05P] [0.04Inline graphic+ 0.04P] [0.05Inline graphic+ 0.02P] [0.04Inline graphic+ 0.07P] [0.05Inline graphic+ 0.05P] [0.06Inline graphic+ 0.04P] [0.04Inline graphic+ 0.08P]
GoF 1.76 1.44 1.48 2.02 2.81 2.96 2.12 3.84
GoFW 0.96 0.95 0.94 1.00 0.81 0.84 0.82 0.81
Inline graphic, Inline graphic (e Å−3) 0.36/−0.25 0.32/−0.22 0.27/−0.21 0.30/−0.25 0.36/−0.21 0.25/−0.16 0.20/−0.17 0.16/−0.12