Crystal structure of <i>cis</i>-2-(2-carboxycyclopropyl)glycine (CCG-III) monohydrate
Lindeman, Sergey; Wallock, Nathaniel J.; Donaldson, William A.; Acta Crystallographica Section E 71 (2015) 844–846; doi:10.1107/S2056989015011500

data_2240867
_publ_section_title
;
 Crystal structure of <i>cis</i>-2-(2-carboxycyclopropyl)glycine (CCG-III)
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              844
_journal_page_last               846
_journal_paper_doi               10.1107/S2056989015011500
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H9 N O4, H2 O'
_chemical_formula_moiety         'C6 H9 N O4, H2 O'
_chemical_formula_sum            'C6 H11 N O5'
_chemical_formula_weight         177.16
_chemical_name_common
;
<i>cis</i>-2-(2-Carboxycyclopropyl)glycine monohydrate
;
_chemical_name_systematic
'(\a<i>R</i>,1<i>R</i>,2<i>S</i>)-<i>rel</i>-\a-Amino-2-carboxycyclopropaneacetic acid  monohydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.015(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9688(8)
_cell_length_b                   8.0063(8)
_cell_length_c                   10.9628(10)
_cell_measurement_reflns_used    5577
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61
_cell_measurement_theta_min      4
_cell_volume                     756.65(12)
_computing_cell_refinement
;
SAINT  (Bruker, 2005)
;
_computing_data_collection
;
APEX2  (Bruker, 2005)
;
_computing_data_reduction
;
SAINT  (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6086
_diffrn_reflns_theta_full        60.95
_diffrn_reflns_theta_max         60.95
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.156
_refine_ls_abs_structure_details
;
Flack (1983), 836 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.57(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0209
_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^)+(0.0523P)^2^+0.0652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                2154
_reflns_number_total             2164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7407sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2240867
_cod_database_fobs_code          2240867