[ccp4bb] AW: [ccp4bb] AW: appropriate torsion angles

2014-04-15 Thread Herman . Schreuder
.UK Betreff: Re: [ccp4bb] AW: appropriate torsion angles Dear Herman and Paul, Thanks for your input. I have already looked at the CSD and it conclusively tells me that both nitrogens are tetrahedral and both have a phenyl ring. I have added appropriate chiral restraints for the nitrogens.

Re: [ccp4bb] AW: appropriate torsion angles

2014-04-15 Thread Joel Tyndall
JISCMAIL.AC.UK] on behalf of herman.schreu...@sanofi.com [herman.schreu...@sanofi.com] Sent: Tuesday, April 15, 2014 8:52 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] AW: [ccp4bb] AW: appropriate torsion angles Dear Paul, I find it difficult to predict when a pipirazine nitrogen will be sp2 and

[ccp4bb] AW: [ccp4bb] AW: appropriate torsion angles

2014-04-15 Thread Herman . Schreuder
@JISCMAIL.AC.UK Betreff: Re: [ccp4bb] AW: appropriate torsion angles Dear Joel and Herman, On 15/04/14 04:39, herman.schreu...@sanofi.com<mailto:herman.schreu...@sanofi.com> wrote: Dear Joel, I always tell our chemists not to include piperazine rings etc. in their compounds because o

Re: [ccp4bb] AW: appropriate torsion angles

2014-04-15 Thread Paul Emsley
Dear Joel and Herman, On 15/04/14 04:39, herman.schreu...@sanofi.com wrote: Dear Joel, I always tell our chemists not to include piperazine rings etc. in their compounds because of this conformational mess, but somehow they do not seem to listen. ;-) Unfortunately, do did not tell us how

[ccp4bb] AW: appropriate torsion angles

2014-04-15 Thread Herman . Schreuder
Dear Joel, I always tell our chemists not to include piperazine rings etc. in their compounds because of this conformational mess, but somehow they do not seem to listen. ;-) Unfortunately, do did not tell us how and with software you auto generated your cif file, so I can only give some genera