Methyl 6-amino-6-oxohexanoate
Gruber, Tobias; Schofield, Christopher J.; Thompson, Amber L.; Acta Crystallographica Section E 68 (2012) o593–o594; doi:10.1107/S1600536812003303

data_2233921
_publ_section_title
;
 Methyl 6-amino-6-oxohexanoate
;
_journal_coeditor_code           LH5383
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o593
_journal_page_last               o594
_journal_paper_doi               10.1107/S1600536812003303
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H13 N1 O3'
_chemical_formula_moiety         'C7 H13 N1 O3'
_chemical_formula_sum            'C7 H13 N O3'
_chemical_formula_weight         159.19
_chemical_melting_point          ?
_chemical_name_systematic
;
Methyl 6-amino-6-oxohexanoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.474(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.896(3)
_cell_length_b                   7.2143(8)
_cell_length_c                   9.6324(12)
_cell_measurement_reflns_used    2081
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     859.4(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material
'CRYSTALS (Betteridge <i>et al.</i>, 2003) and PLATON (Spek, 2009)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type
'Agilent SuperNova Dual (Cu at zero) diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7240
_diffrn_reflns_theta_full        74.452
_diffrn_reflns_theta_max         75.971
_diffrn_reflns_theta_min         3.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.0013605
_refine_ls_shift/su_mean         0.0003793
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 0.22P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                1426
_reflns_number_total             1771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5383.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        859.4(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H13 N1 O3'
_cod_database_code               2233921
_cod_database_fobs_code          2233921