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Acta Cryst. (2007). E63, o1593-o1595  [ doi:10.1107/S1600536807009701 ]

N-(2-Aminophenyl)-1-[(1S,2R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-yl]methanesulfonamide, a new ligand for asymmetric transfer hydrogenation

J. K. Maurin, A. Krukowski and Z. Czarnocki

Online 7 March 2007


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Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.151 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.15 PLAT063_ALERT_3_B Crystal Probably too Large for Beam Size ....... 1.00 mm
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.72 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C3 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT318_ALERT_2_C Check Hybridisation of N1 in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT480_ALERT_4_C Long H...A H-Bond Reported H1' .. S1 .. 2.92 Ang.
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.72 From the CIF: _reflns_number_total 3483 From the CIF: _diffrn_reflns_limit_ max hkl 9. 12. 30. From the CIF: _diffrn_reflns_limit_ min hkl -9. -12. -30. TEST1: Expected hkl limits for theta max Calculated maximum hkl 9. 12. 32. Calculated minimum hkl -9. -12. -32. REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.72 From the CIF: _reflns_number_total 3483 Count of symmetry unique reflns 2231 Completeness (_total/calc) 156.12% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1252 Fraction of Friedel pairs measured 0.561 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4 = . R
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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