Insights into conformational and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Row, T. N. Guru; CrystEngComm 13 (2011) 591–; doi:10.1039/c0ce00045k

data_7205104
_publ_section_title
;
 Insights into conformational and packing features in a series of aryl
 substituted
 ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              591
_journal_paper_doi               10.1039/c0ce00045k
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H15 Br N2 O3'
_chemical_formula_sum            'C14 H15 Br N2 O3'
_chemical_formula_weight         339.18
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.102(8)
_cell_angle_beta                 104.686(7)
_cell_angle_gamma                100.544(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5081(6)
_cell_length_b                   8.6307(8)
_cell_length_c                   12.7259(11)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      0.97
_cell_volume                     742.26(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (2009)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d
;
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -20.00 45.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -25.6053 37.0000 -120.0000 65

2 omega -83.00 -36.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -25.6053 125.0000 35.0000 47

3 omega 2.00 85.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 -125.0000 -41.0000 83

4 omega 2.00 100.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 37.0000 120.0000 98

5 omega 34.00 104.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 179.0000 -90.0000 70

6 omega -40.00 53.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 -37.0000 -60.0000 93

7 omega -96.00 4.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -25.6053 -77.0000 0.0000 100

8 omega -102.00 -34.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -25.6053 179.0000 0.0000 68

9 omega -3.00 98.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 77.0000 -180.0000 101

10 omega -3.00 98.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 77.0000 -90.0000 101

11 omega 2.00 85.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 -125.0000 -41.0000 83

12 omega -102.00 -34.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -25.6053 179.0000 -60.0000 68

13 omega -102.00 -34.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -25.6053 179.0000 60.0000 68

14 omega -51.00 47.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- -25.6053 37.0000 60.0000 98

15 omega -3.00 41.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 77.0000 -30.0000 44

16 omega 2.00 100.00 1.0000 8.0000
omega____ theta____ kappa____ phi______ frames
- 27.4803 37.0000 150.0000 98

;
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Eos (Nova)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0217354351
_diffrn_orient_matrix_UB_12      0.0189321031
_diffrn_orient_matrix_UB_13      0.0446227890
_diffrn_orient_matrix_UB_21      0.0415867610
_diffrn_orient_matrix_UB_22      0.0564623236
_diffrn_orient_matrix_UB_23      0.0023632557
_diffrn_orient_matrix_UB_31      -0.0863433129
_diffrn_orient_matrix_UB_32      0.0138444983
_diffrn_orient_matrix_UB_33      0.0031062046
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15967
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.6348
_exptl_absorpt_correction_T_min  0.5321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                1371
_reflns_number_total             2908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00045K.TXT
_cod_data_source_block           o4br
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205104