Chemical genetics approach to identify new small molecule modulators of cell growth by phenotypic screening of Saccharomyces cerevisiae strains with a library of morpholine-derived compounds.
Trabocchi, Andrea; Stefanini, Irene; Morvillo, Manfredi; Ciofi, Leonardo; Cavalieri, Duccio; Guarna, Antonio; Organic & biomolecular chemistry 8 (2010) 5552–5557; doi:10.1039/c0ob00357c

data_7153485
_publ_section_title
;
 Chemical genetics approach to identify new small molecule modulators of
 cell growth by phenotypic screening of Saccharomyces cerevisiae strains
 with a library of morpholine-derived compounds.
;
_journal_issue                   24
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5552
_journal_page_last               5557
_journal_paper_doi               10.1039/c0ob00357c
_journal_volume                  8
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C16 H20 N2 O4'
_chemical_formula_sum            'C16 H20 N2 O4'
_chemical_formula_weight         304.34
_chemical_name_common
;
methyl-6-benzyl-2-methyl-5-oxohexahydro-5H-(1,3)oxazolo (3,2-
a)pyrazine-3-carboxylate
;
_chemical_name_systematic
;
methyl-6-benzyl-2-methyl-5-oxohexahydro-5H-[1,3]oxazolo
[3,2-a]pyrazine-3-carboxylate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Mar 04 16:55:25 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.211(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.757(1)
_cell_length_b                   18.607(1)
_cell_length_c                   10.809(1)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3639
_cell_measurement_theta_min      4.7310
_cell_volume                     1559.0(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_molecular_graphics    Ortep3
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
1 omega 1.00 49.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -4.8771 77.0000 90.0000 48

2 omega -92.00 -36.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -4.8771 179.0000 -120.0000 56

3 omega 34.00 93.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 4.8771 179.0000 -30.0000 59

4 omega -59.00 -13.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -90.0000 15.0000 30.0000 46

5 omega -112.00 -18.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -90.0000 77.0000 -60.0000 94

6 omega -96.00 -41.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -90.0000 77.0000 0.0000 55

7 omega 89.00 165.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 96.6919 45.0000 -90.0000 76

8 omega 61.00 167.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 96.6919 15.0000 -150.0000 106

9 omega 113.00 140.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 96.6919 125.0000 90.0000 27

10 omega -77.00 25.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -4.8771 -77.0000 30.0000 102

11 omega -76.00 18.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -4.8771 -37.0000 120.0000 94

12 omega -167.00 -96.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -90.0000 -15.0000 30.0000 71
;
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'profile data from omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7877
_diffrn_reflns_theta_full        70.56
_diffrn_reflns_theta_max         70.56
_diffrn_reflns_theta_min         4.73
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        50
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.9184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                3175
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00357c.txt
_cod_data_source_block           exp_259
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-Ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7153485