Metformin, an Anthropogenic Contaminant of Seidlitzia rosmarinus Collected in a Desert Region near the Gulf of Aqaba, Sinai Peninsula.
Hassan, Ahmed R.; El-Kousy, Salah M; El-Toumy, Sayed A; Frydenvang, Karla; Tung, Truong Thanh; Olsen, Jesper; Nielsen, John; Christensen, Søren Brøgger; Journal of natural products 80 (2017) 2830–2834; doi:10.1021/acs.jnatprod.7b00106

data_1547279
_publ_contact_author
;
Karla Frydenvang
;
_publ_section_title
;
 Metformin, an Anthropogenic Contaminant of Seidlitzia rosmarinus
 Collected in a Desert Region near the Gulf of Aqaba, Sinai Peninsula.
;
_journal_issue                   10
_journal_name_full               'Journal of natural products'
_journal_page_first              2830
_journal_page_last               2834
_journal_paper_doi               10.1021/acs.jnatprod.7b00106
_journal_volume                  80
_journal_year                    2017
_chemical_formula_moiety         'C4 H12 N5, C2 H3 O2'
_chemical_formula_sum            'C6 H15 N5 O2'
_chemical_formula_weight         189.23
_chemical_name_common            'Metformin acetate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.834(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8260(6)
_cell_length_b                   8.8711(7)
_cell_length_c                   10.6841(7)
_cell_measurement_reflns_used    10196
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      33.70
_cell_measurement_theta_min      2.80
_cell_volume                     931.21(11)
_computing_cell_refinement       'APEX2 v2013.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10196
_diffrn_reflns_theta_full        33.70
_diffrn_reflns_theta_max         33.70
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2012/1 as part of Apex2 Suite, Bruker 2012
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0529P)^2^+0.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                2312
_reflns_number_total             3164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np7b00106_si_002.cif
_cod_data_source_block           brogger
_cod_depositor_comments          'Adding full bibliography for 1547279.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1547279