Biomimetic Approach Toward Enterocin and Deoxyenterocin.
Rizzo, Antonio; Mayer, Robert J.; Trauner, Dirk; The Journal of organic chemistry 84 (2019) 1162–1175; doi:10.1021/acs.joc.8b02273

data_4036030
_publ_section_title
;
 Biomimetic Approach Toward Enterocin and Deoxyenterocin.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1162
_journal_page_last               1175
_journal_paper_doi               10.1021/acs.joc.8b02273
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C7 H6 N2 O3'
_chemical_formula_sum            'C7 H6 N2 O3'
_chemical_formula_weight         166.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                C7H6N2O3_tv041_trauner
_audit_creation_method           SHELXL-2014
_audit_update_record             03-Feb-15
_cell_angle_alpha                80.562(2)
_cell_angle_beta                 80.636(2)
_cell_angle_gamma                80.130(2)
_cell_formula_units_Z            2
_cell_length_a                   3.7834(3)
_cell_length_b                   9.5523(6)
_cell_length_c                   10.0933(7)
_cell_measurement_reflns_used    2628
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1985
_cell_measurement_theta_min      3.2112
_cell_volume                     351.09(4)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement
;

Sheldrick, G. M. (2008).

<i>Acta Cryst.</i> A<b>64</b>, 112--122.

;
_computing_structure_solution
;

A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.

Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for

crystal structure determination and refinement; J. Appl. Crystallogr. 1999,

32, 115-119.

;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         3.211
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9585
_exptl_absorpt_correction_T_min  0.8994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0902
_reflns_d_resolution_high        0.8010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1191
_reflns_number_total             1426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b02273_si_001.cif
_cod_data_source_block           tv041
_cod_database_code               4036030
_shelxl_version_number           2014-3
_shelx_title
'                                tv041 in P-1 (2) sir97'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            105.90
_shelx_f_squared_multiplier      1.000
_shelx_hkl_checksum              54200