N-o-Vanillylidene-l-histidine: Experimental Charge Density Analysis of a Double Zwitterionic Amino Acid Schiff-Base Compound
Drašković, Bojana M.; Bogdanović, Goran A.; Neelakantan, M. A.; Chamayou, Anne-Christine; Thalamuthu, S.; Avadhut, Yamini S.; Schmedt auf der Günne, Jörn; Banerjee, Sharmila; Janiak, Christoph; Crystal Growth & Design 10 (2010) 1665–; doi:10.1021/cg901239v

data_4502453
_publ_section_title
;
 N-o-Vanillylidene-l-histidine: Experimental Charge Density Analysis of a
 Double Zwitterionic Amino Acid Schiff-Base Compound
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1665
_journal_paper_doi               10.1021/cg901239v
_journal_volume                  10
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C14 H15 N3 O4, H2 O'
_chemical_formula_sum            'C14 H17 N3 O5'
_chemical_formula_weight         307.31
_chemical_name_systematic
;
N-o-vanillylidene-L-histidine;
3-methoxysalicylidene-L-histidine;
N-(2-oxy-3-methoxy-benzylidene)-L-histidine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '23-Sep-09 T17:24:11-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6115(1)
_cell_length_b                   11.6104(1)
_cell_length_c                   14.7472(1)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    110.0(1)
_cell_measurement_theta_max      55.08
_cell_measurement_theta_min      2.23
_cell_volume                     1474.47(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SORTAV (Blessing, 1997)'
_computing_molecular_graphics
'DIAMOND (Crystal Impact, 2009), Volkov et al. (2006)'
_computing_publication_material  'Volkov et al. (2006)'
_computing_structure_refinement  'XD2006 program package (Volkov et al., 2006)'
_computing_structure_solution    'WinGX program package (WinGX, 1999)'
_diffrn_ambient_temperature      110.0(1)
_diffrn_detector_area_resol_mean 1.18
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII AXS CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0219
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            145563
_diffrn_reflns_theta_full        57.17
_diffrn_reflns_theta_max         57.17
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columns
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.304
_refine_diff_density_max         0.093
_refine_diff_density_min         -0.109
_refine_diff_density_rms         0.023
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.602
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0116
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0126
_reflns_number_gt                7317
_reflns_number_total             10145
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            cg901239v_si_002.cif
_cod_data_source_block           ovhis-high-resolution
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4502453