Crystal structure of <i>N</i>-(3-oxobutanoyl)-<small>L</small>-homoserine lactone
Newberry, R.W.; Raines, R.T.; Acta Crystallographica Section E 72 (2016) 136–139; doi:10.1107/S2056989015024913

data_2241460
_publ_section_title
;
 Crystal structure of <i>N</i>-(3-oxobutanoyl)-<small>L</small>-homoserine
 lactone
;
_journal_coeditor_code           LD2139
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              136
_journal_page_last               139
_journal_paper_doi               10.1107/S2056989015024913
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C8 H11 N O4'
_chemical_formula_moiety         'C8 H11 N O4'
_chemical_formula_sum            'C8 H11 N O4'
_chemical_formula_weight         185.18
_chemical_name_systematic
;
<i>N</i>-(3-Oxobutanoyl)-<i>L</i>-homoserine lactone
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0215(4)
_cell_length_b                   9.8852(10)
_cell_length_c                   17.7668(14)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.29
_cell_measurement_theta_min      4.98
_cell_volume                     881.92(13)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      99.97
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.290
_diffrn_reflns_theta_min         4.978
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.8405
_exptl_absorpt_correction_T_min  0.7854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014/5)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.151
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 657 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013).
;
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.2168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                1702
_reflns_number_total             1755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ld2139sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        881.91(14)
_cod_database_code               2241460
_cod_database_fobs_code          2241460
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              66738
_shelx_res_checksum              77394
_shelxl_version_number           2014/6