13-Ethoxycarbonyl-16-(1-methylethyl)-17,19-dinoratis-15-ene-4,14-dicarboxylic acid monohydrate: a new derivative of maleopimaric acid
Zhang, Meng; Guo, Xiao-xin; Zhou, Yong-hong; Liu, Hong-jun; Acta Crystallographica Section E 65 (2009) o1959–; doi:10.1107/S1600536809028141

data_2222561
_publ_section_title
;13-Ethoxycarbonyl-16-(1-methylethyl)-17,19-dinoratis-15-ene-4,14-dicarboxylic
 acid monohydrate: a new derivative of maleopimaric acid
;
_journal_coeditor_code           BH2234
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1959
_journal_paper_doi               10.1107/S1600536809028141
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H38 O6, H2 O'
_chemical_formula_moiety         'C26 H38 O6, H2 O'
_chemical_formula_sum            'C26 H40 O7'
_chemical_formula_weight         464.58
_chemical_melting_point          412
_chemical_name_systematic
;
13-Ethoxycarbonyl-16-(1-methylethyl)-17,19-dinoratis-15-ene-4,14-
dicarboxylic acid monohydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3406(14)
_cell_length_b                   17.901(4)
_cell_length_c                   19.681(4)
_cell_measurement_reflns_used    2351
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.36
_cell_volume                     2586.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14084
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       aciculae
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0541
_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^)+(0.04P)^2^+0.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2318
_reflns_number_total             2892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2234.cif
_cod_data_source_block           I
_cod_database_code               2222561
_cod_database_fobs_code          2222561