4-Amino-8-cyclopentyloxy-7-methoxy-2<i>H</i>-chromen-2-one monohydrate
Ding, Man-Hua; Jiang, Xiao-Ping; Acta Crystallographica Section E 68 (2012) o1397–; doi:10.1107/S160053681201450X

data_2234749
_publ_section_title
;
 4-Amino-8-cyclopentyloxy-7-methoxy-2<i>H</i>-chromen-2-one monohydrate
;
_journal_coeditor_code           PV2524
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1397
_journal_paper_doi               10.1107/S160053681201450X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H17 N O4, H2 O'
_chemical_formula_moiety         'C15 H17 N O4, H2 O'
_chemical_formula_sum            'C15 H19 N O5'
_chemical_formula_weight         293.31
_chemical_name_systematic
;
4-Amino-8-cyclopentyloxy-7-methoxy-2<i>H</i>-chromen-2-one monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0792(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3651(4)
_cell_length_b                   7.43162(16)
_cell_length_c                   19.4049(4)
_cell_measurement_reflns_used    13804
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      4.56
_cell_volume                     2936.33(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2006)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2006)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2006)'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13804
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.8513
_exptl_absorpt_correction_T_min  0.7538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0539
_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^)+(0.1030P)^2^+4.5099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                4701
_reflns_number_total             5167
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2524.cif
_cod_data_source_block           I
_cod_original_cell_volume        2936.32(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234749
_cod_database_fobs_code          2234749