Ethyl 3-(4-geranyloxy-3-methoxyphenyl)-2-propenoate
Miyake, Yasuhito; Hosoda, Asao; Nomura, Eisaku; Taniguchi, Hisaji; Acta Crystallographica Section E 57 (2001) o1096–o1097; doi:10.1107/S1600536801017184

data_2200704
_publ_section_title
;
 Ethyl 3-(4-geranyloxy-3-methoxyphenyl)-2-propenoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1096
_journal_page_last               o1097
_journal_paper_doi               10.1107/S1600536801017184
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C22 H30 O4'
_chemical_formula_moiety         'C22 H30 O4'
_chemical_formula_sum            'C22 H30 O4'
_chemical_formula_weight         358.48
_chemical_melting_point          30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.864(5)
_cell_angle_beta                 113.510(5)
_cell_angle_gamma                68.358(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0940(10)
_cell_length_b                   11.9430(10)
_cell_length_c                   9.3399(9)
_cell_measurement_reflns_used    2787
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      67.5
_cell_measurement_theta_min      4.1
_cell_volume                     1022.57(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .9168
_diffrn_measured_fraction_theta_max .9168
_diffrn_measurement_device_type  'Rigaku R-AXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5896
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .630
_exptl_absorpt_correction_T_max  .828
_exptl_absorpt_correction_T_min  .587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .58
_exptl_crystal_size_min          .30
_refine_diff_density_max         .51
_refine_diff_density_min         -.28
_refine_ls_extinction_coef       .39(6)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.645
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3429
_refine_ls_R_factor_gt           .0591
_refine_ls_shift/su_max          .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00403|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1205
_reflns_number_gt                3094
_reflns_number_total             3429
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ob6063.cif
_cod_data_source_block           I
_cod_original_cell_volume        1022.5(2)
_cod_database_code               2200704